chempirical

At-406(at406)

C32H43N5O4CAS 1071992-99-8561.73 g/mol

Open in Covalent MOL file
OHNNNOONHOHN
AmideLactamSecondary amine

Properties

Molecular formula
C32H43N5O4
Molar mass
561.73 g/mol
Exact mass
561.3315 Da
logP
2.62Crippen estimate
Polar surface area
110.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
9
Stereocentres
S, S, R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
1071992-99-8
SMILES
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(C)C)NC
InChIKey
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
InChI
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1

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Names and synonyms

1 names
  • Xevinapant

Work with At-406(at406)

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

Hexapeptide-11161258-30-631 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook