chempirical

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
OHNOHNNNH2NH2OHNNH2ONHH2NOHNNH2NNH2ONHNH2NNH2OHNONH2ONHNH2NNH2ONHNH2NH2NONHNNH2NH2OHOH2NOH
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

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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. All similar compounds

Elsewhere

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