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

C34H45N7O4 — CID 70686451

IUPACN-[(2R)-3-(4-acetamidophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESCC(=O)Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C34H45N7O4/c1-24(42)35-26-11-9-25(10-12-26)23-30(32(43)39-19-13-27(14-20-39)38-17-5-2-6-18-38)37-33(44)40-21-15-28(16-22-40)41-31-8-4-3-7-29(31)36-34(41)45/h3-4,7-12,27-28,30H,2,5-6,13-23H2,1H3,(H,35,42)(H,36,45)(H,37,44)/t30-/m1/s1
InChIKeyQSCWOFMPKJNPPC-SSEXGKCCSA-N
MW615.78 g/mol
LogP3.72
Rot. Bonds7

About N-[(2R)-3-(4-acetamidophenyl)-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-acetamidophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 70686451) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[(2R)-3-(4-acetamidophenyl)-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-acetamidophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID70686451
Molecular FormulaC34H45N7O4
Molecular Weight615.78 g/mol
Exact Mass615.35
IUPAC NameN-[(2R)-3-(4-acetamidophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESCC(=O)Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C34H45N7O4/c1-24(42)35-26-11-9-25(10-12-26)23-30(32(43)39-19-13-27(14-20-39)38-17-5-2-6-18-38)37-33(44)40-21-15-28(16-22-40)41-31-8-4-3-7-29(31)36-34(41)45/h3-4,7-12,27-28,30H,2,5-6,13-23H2,1H3,(H,35,42)(H,36,45)(H,37,44)/t30-/m1/s1
InChIKeyQSCWOFMPKJNPPC-SSEXGKCCSA-N
XLogP3.72
TPSA122.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-acetamidophenyl)-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-acetamidophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 70686451) is N-[(2R)-3-(4-acetamidophenyl)-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-acetamidophenyl)-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-acetamidophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is CC(=O)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-acetamidophenyl)-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 QSCWOFMPKJNPPC-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-24(42)35-26-11-9-25(10-12-26)23-30(32(43)39-19-13-27(14-20-39)38-17-5-2-6-18-38)37-33(44)40-21-15-28(16-22-40)41-31-8-4-3-7-29(31)36-34(41)45/h3-4,7-12,27-28,30H,2,5-6,13-23H2,1H3,(H,35,42)(H,36,45)(H,37,44)/t30-/m1/s1.
What are the key properties of N-[(2R)-3-(4-acetamidophenyl)-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-acetamidophenyl)-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 615.78 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-acetamidophenyl)-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 70686451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).