chempirical

Cend-1

C35H57N13O14S2CAS 1392278-76-0948.04 g/mol

Open in Covalent MOL file
ONHONHSSONHONHONHONHONHONNH2OOHNNH2NH2NH2OHOOHO
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

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

Weigh it out

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

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

Similar compounds

Grgdnp114681-65-161 % similar Argipressine113-79-150 % similar Cys-asp-pro-gly-tyr-ile-gly-ser-arg110590-60-848 % similar Hexapeptide-91228371-11-645 % similar Etelcalcetide1262780-97-142 % similar Sams peptide125911-68-441 % similar Bnp-32 (human)124584-08-340 % similar Bivalirudin128270-60-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook