1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide

C33H42N6O4 — CID 44578035

IUPAC1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)C2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C33H42N6O4/c1-24-10-9-13-27(22-24)34-33(35-28-14-5-6-19-39(32(28)43)23-29(40)37-17-7-8-18-37)36-30(41)25-15-20-38(21-16-25)31(42)26-11-3-2-4-12-26/h2-4,9-13,22,25,28H,5-8,14-21,23H2,1H3,(H2,34,35,36,41)/t28-/m0/s1
InChIKeyHNKHWIMDPOUBTP-NDEPHWFRSA-N
MW586.74 g/mol
LogP3.44
Rot. Bonds6

About 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide

1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide (PubChem CID 44578035) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide
PubChem CID44578035
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Name1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)C2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C33H42N6O4/c1-24-10-9-13-27(22-24)34-33(35-28-14-5-6-19-39(32(28)43)23-29(40)37-17-7-8-18-37)36-30(41)25-15-20-38(21-16-25)31(42)26-11-3-2-4-12-26/h2-4,9-13,22,25,28H,5-8,14-21,23H2,1H3,(H2,34,35,36,41)/t28-/m0/s1
InChIKeyHNKHWIMDPOUBTP-NDEPHWFRSA-N
XLogP3.44
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-{4-[(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl}phenyl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 136054498
1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
CID 10625155
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577642
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-(dimethylamino)benzamide
CID 44577954
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-chlorobenzamide
CID 44577955
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-chlorobenzamide
CID 44577956
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,5-dichlorobenzamide
CID 44577957
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-fluorobenzamide
CID 44577990
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-fluorobenzamide
CID 44577991
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,4-difluorobenzamide
CID 44577992
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,5-difluorobenzamide
CID 44577993
(S)-3,4-difluoro-N-(1-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 44591892

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide (CID 44578035) is 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide is Cc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)C2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide?
The InChIKey is HNKHWIMDPOUBTP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-24-10-9-13-27(22-24)34-33(35-28-14-5-6-19-39(32(28)43)23-29(40)37-17-7-8-18-37)36-30(41)25-15-20-38(21-16-25)31(42)26-11-3-2-4-12-26/h2-4,9-13,22,25,28H,5-8,14-21,23H2,1H3,(H2,34,35,36,41)/t28-/m0/s1.
What are the key properties of 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide?
1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 44578035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).