N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C32H43N7O3 — CID 70684297

IUPACN-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESNc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C32H43N7O3/c33-24-10-8-23(9-11-24)22-28(30(40)37-18-12-25(13-19-37)36-16-4-1-5-17-36)35-31(41)38-20-14-26(15-21-38)39-29-7-3-2-6-27(29)34-32(39)42/h2-3,6-11,25-26,28H,1,4-5,12-22,33H2,(H,34,42)(H,35,41)/t28-/m1/s1
InChIKeyKKAWAOCEDSGZQR-MUUNZHRXSA-N
MW573.74 g/mol
LogP3.35
Rot. Bonds6

About N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 70684297) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID70684297
Molecular FormulaC32H43N7O3
Molecular Weight573.74 g/mol
Exact Mass573.34
IUPAC NameN-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESNc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C32H43N7O3/c33-24-10-8-23(9-11-24)22-28(30(40)37-18-12-25(13-19-37)36-16-4-1-5-17-36)35-31(41)38-20-14-26(15-21-38)39-29-7-3-2-6-27(29)34-32(39)42/h2-3,6-11,25-26,28H,1,4-5,12-22,33H2,(H,34,42)(H,35,41)/t28-/m1/s1
InChIKeyKKAWAOCEDSGZQR-MUUNZHRXSA-N
XLogP3.35
TPSA119.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 70684297) is N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is KKAWAOCEDSGZQR-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H43N7O3/c33-24-10-8-23(9-11-24)22-28(30(40)37-18-12-25(13-19-37)36-16-4-1-5-17-36)35-31(41)38-20-14-26(15-21-38)39-29-7-3-2-6-27(29)34-32(39)42/h2-3,6-11,25-26,28H,1,4-5,12-22,33H2,(H,34,42)(H,35,41)/t28-/m1/s1.
What are the key properties of N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 573.74 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-aminophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 70684297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).