H-Tyr-gly-arg-lys-lys-arg-arg-gln-arg-arg-arg-oh

C64H118N32O14CAS 191936-91-11559.86 g/mol

Open in Covalent MOL file
ONHOHNNNH2NH2ONHNH2ONHNH2OHNNNH2NH2ONHNH2NNH2OHNONH2ONHNH2NNH2ONHNH2NNH2OHNNH2NNH2OOHNH2HO
AmideCarboxylic acidGuanidinePhenolPrimary amine

Properties

Molecular formula
C64H118N32O14
Molar mass
1559.86 g/mol
Exact mass
1558.9505 Da
logP
-11.33Crippen estimate
Polar surface area
856.1 Ų
H-bond donors / acceptors
28 / 22
Rotatable bonds
58
Stereocentres
S, S, S, S, S, S, S, S, S, Sin SMILES atom order

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
191936-91-1
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O
InChIKey
RAVVEEJGALCVIN-AGVBWZICSA-N
InChI
InChI=1S/C64H118N32O14/c65-25-3-1-11-39(89-50(101)38(13-5-27-81-59(69)70)88-48(99)34-87-49(100)37(67)33-35-19-21-36(97)22-20-35)51(102)90-40(12-2-4-26-66)52(103)91-41(14-6-28-82-60(71)72)53(104)92-43(16-8-30-84-62(75)76)55(106)95-45(23-24-47(68)98)57(108)94-42(15-7-29-83-61(73)74)54(105)93-44(17-9-31-85-63(77)78)56(107)96-46(58(109)110)18-10-32-86-64(79)80/h19-22,37-46,97H,1-18,23-34,65-67H2,(H2,68,98)(H,87,100)(H,88,99)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,108)(H,95,106)(H,96,107)(H,109,110)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

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Work with H-Tyr-gly-arg-lys-lys-arg-arg-gln-arg-arg-arg-oh

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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