N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide

C32H42N4O3 — CID 93144697

IUPACN-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESCC[C@H](C(=O)N1CCCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)N2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C32H42N4O3/c1-2-27(24-11-5-3-6-12-24)31(38)36-20-10-19-34(21-22-36)29-16-15-26(33-30(37)25-13-9-14-25)23-28(29)32(39)35-17-7-4-8-18-35/h3,5-6,11-12,15-16,23,25,27H,2,4,7-10,13-14,17-22H2,1H3,(H,33,37)/t27-/m0/s1
InChIKeyPBOMJLHEGTTYOS-MHZLTWQESA-N
MW530.71 g/mol
LogP5.28
Rot. Bonds7

About N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide

N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide (PubChem CID 93144697) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
PubChem CID93144697
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC NameN-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESCC[C@H](C(=O)N1CCCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)N2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C32H42N4O3/c1-2-27(24-11-5-3-6-12-24)31(38)36-20-10-19-34(21-22-36)29-16-15-26(33-30(37)25-13-9-14-25)23-28(29)32(39)35-17-7-4-8-18-35/h3,5-6,11-12,15-16,23,25,27H,2,4,7-10,13-14,17-22H2,1H3,(H,33,37)/t27-/m0/s1
InChIKeyPBOMJLHEGTTYOS-MHZLTWQESA-N
XLogP5.28
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 93139472
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98338176
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678524
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678380
3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671961
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 1064562
5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 93142319
N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide
CID 93142321
4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide (CID 93144697) is N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide is CC[C@H](C(=O)N1CCCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)N2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The InChIKey is PBOMJLHEGTTYOS-MHZLTWQESA-N. The full InChI is InChI=1S/C32H42N4O3/c1-2-27(24-11-5-3-6-12-24)31(38)36-20-10-19-34(21-22-36)29-16-15-26(33-30(37)25-13-9-14-25)23-28(29)32(39)35-17-7-4-8-18-35/h3,5-6,11-12,15-16,23,25,27H,2,4,7-10,13-14,17-22H2,1H3,(H,33,37)/t27-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 93144697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).