N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C31H34Br2N8O3 — CID 22945427

IUPACN-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESNc1c(Br)cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCN(c3cccnc3)CC2)cc1Br
InChIInChI=1S/C31H34Br2N8O3/c32-23-16-20(17-24(33)28(23)34)18-26(29(42)39-14-12-38(13-15-39)22-4-3-9-35-19-22)37-30(43)40-10-7-21(8-11-40)41-27-6-2-1-5-25(27)36-31(41)44/h1-6,9,16-17,19,21,26H,7-8,10-15,18,34H2,(H,36,44)(H,37,43)/t26-/m1/s1
InChIKeyWROPNWKCLITISI-AREMUKBSSA-N
MW726.47 g/mol
LogP4.14
Rot. Bonds6

About N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 22945427) has the molecular formula C31H34Br2N8O3 and a molecular weight of 726.47 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID22945427
Molecular FormulaC31H34Br2N8O3
Molecular Weight726.47 g/mol
Exact Mass724.11
IUPAC NameN-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESNc1c(Br)cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCN(c3cccnc3)CC2)cc1Br
InChIInChI=1S/C31H34Br2N8O3/c32-23-16-20(17-24(33)28(23)34)18-26(29(42)39-14-12-38(13-15-39)22-4-3-9-35-19-22)37-30(43)40-10-7-21(8-11-40)41-27-6-2-1-5-25(27)36-31(41)44/h1-6,9,16-17,19,21,26H,7-8,10-15,18,34H2,(H,36,44)(H,37,43)/t26-/m1/s1
InChIKeyWROPNWKCLITISI-AREMUKBSSA-N
XLogP4.14
TPSA132.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.47
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 22945427) is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-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-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCN(c3cccnc3)CC2)cc1Br.
What is the InChIKey of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is WROPNWKCLITISI-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34Br2N8O3/c32-23-16-20(17-24(33)28(23)34)18-26(29(42)39-14-12-38(13-15-39)22-4-3-9-35-19-22)37-30(43)40-10-7-21(8-11-40)41-27-6-2-1-5-25(27)36-31(41)44/h1-6,9,16-17,19,21,26H,7-8,10-15,18,34H2,(H,36,44)(H,37,43)/t26-/m1/s1.
What are the key properties of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 726.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).