Pacap 6-38

C182H300N56O45SCAS 143748-18-94024.81 g/mol

Open in Covalent MOL file
ONHONHONHOHNONHOHNNH2OHNNHNHH2NONHOHONHH2NOHNONH2OHNNHHNH2NONHONHNH2ONHOH2NOHNH2NONH2NHOOHNHONH2NHONH2HNONHONHOSHNOONH2NHOH2NHNONHNHH2NNHOOHHNONHNHNH2HNOOHHNOOHNHOOHNHOOOHNHOOHHNONH2
AlcoholAmideCarboxylic acidGuanidinePhenolPrimary amineSulfide

Properties

Molecular formula
C182H300N56O45S
Molar mass
4024.81 g/mol
Exact mass
4022.2629 Da
logP
-15.94Crippen estimate
Polar surface area
1738.2 Ų
H-bond donors / acceptors
64 / 57
Rotatable bonds
142

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
143748-18-9
SMILES
CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)N
InChIKey
BGZYREVJBMQLGS-UHFFFAOYSA-N
InChI
InChI=1S/C182H300N56O45S/c1-95(2)83-128(152(257)207-92-141(249)211-115(40-20-27-72-184)154(259)215-122(47-34-79-204-180(197)198)161(266)226-130(86-105-50-58-109(242)59-51-105)167(272)217-117(42-22-29-74-186)156(261)220-125(66-68-138(191)246)163(268)216-124(49-36-81-206-182(201)202)165(270)237-145(99(9)10)176(281)224-120(45-25-32-77-189)160(265)230-134(90-140(193)248)171(276)212-114(147(194)252)39-19-26-71-183)231-177(282)144(98(7)8)236-149(254)101(12)208-148(253)100(11)210-166(271)129(84-96(3)4)225-169(274)132(88-107-54-62-111(244)63-55-107)228-159(264)118(43-23-30-75-187)214-157(262)119(44-24-31-76-188)223-175(280)143(97(5)6)235-150(255)102(13)209-153(258)127(70-82-284-15)222-164(269)126(67-69-139(192)247)221-155(260)116(41-21-28-73-185)213-158(263)121(46-33-78-203-179(195)196)218-168(273)131(87-106-52-60-110(243)61-53-106)227-162(267)123(48-35-80-205-181(199)200)219-173(278)136(93-239)233-170(275)133(89-108-56-64-112(245)65-57-108)229-174(279)137(94-240)234-172(277)135(91-142(250)251)232-178(283)146(103(14)241)238-151(256)113(190)85-104-37-17-16-18-38-104/h16-18,37-38,50-65,95-103,113-137,143-146,239-245H,19-36,39-49,66-94,183-190H2,1-15H3,(H2,191,246)(H2,192,247)(H2,193,248)(H2,194,252)(H,207,257)(H,208,253)(H,209,258)(H,210,271)(H,211,249)(H,212,276)(H,213,263)(H,214,262)(H,215,259)(H,216,268)(H,217,272)(H,218,273)(H,219,278)(H,220,261)(H,221,260)(H,222,269)(H,223,280)(H,224,281)(H,225,274)(H,226,266)(H,227,267)(H,228,264)(H,229,279)(H,230,265)(H,231,282)(H,232,283)(H,233,275)(H,234,277)(H,235,255)(H,236,254)(H,237,270)(H,238,256)(H,250,251)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)(H4,201,202,206)

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Names and synonyms

1 names
  • H-Phe-thr-asp-ser-tyr-ser-arg-tyr-arg-lys-gln-met-ala-val-lys-lys-tyr-leu-ala-ala-val-leu-gly-lys-arg-tyr-lys-gln-arg-val-lys-asn-lys-NH2

Work with Pacap 6-38

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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