Cend-1

C35H57N13O14S2CAS 1392278-76-0948.04 g/mol

Open in Covalent MOL file
ONHONHSSONHONHONHONHONHONH2NOOHNH2NNH2NH2OOHOHO
AmideCarboxylic acidDisulfideGuanidineLactamPrimary amine

Properties

Molecular formula
C35H57N13O14S2
Molar mass
948.04 g/mol
Exact mass
947.3589 Da
logP
-6.43Crippen estimate
Polar surface area
452.4 Ų
H-bond donors / acceptors
14 / 16
Rotatable bonds
13
Stereocentres
S, S, R, R, 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
1392278-76-0
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCN=C(N)N)N)C(=O)O)CC(=O)O
InChIKey
YHTTWXCDIRTOQX-FQJIPJFPSA-N
InChI
InChI=1S/C35H57N13O14S2/c36-8-2-1-5-18-30(57)42-14-25(50)48-10-4-7-23(48)33(60)46-21(12-27(53)54)32(59)47-22(34(61)62)16-64-63-15-17(37)28(55)44-19(6-3-9-40-35(38)39)29(56)41-13-24(49)43-20(11-26(51)52)31(58)45-18/h17-23H,1-16,36-37H2,(H,41,56)(H,42,57)(H,43,49)(H,44,55)(H,45,58)(H,46,60)(H,47,59)(H,51,52)(H,53,54)(H,61,62)(H4,38,39,40)/t17-,18-,19-,20-,21-,22-,23-/m0/s1

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Names and synonyms

1 names
  • Irgd

Work with Cend-1

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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