N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C31H37N5O3 — CID 11249504

IUPACN-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C31H37N5O3/c37-29-27(14-13-25(23-7-3-1-4-8-23)20-35(29)19-22-11-12-22)32-30(38)34-17-15-26(16-18-34)36-21-28(33-31(36)39)24-9-5-2-6-10-24/h1-10,21-22,25-27H,11-20H2,(H,32,38)(H,33,39)/t25-,27-/m1/s1
InChIKeyCLPPWVGSNJNGGK-XNMGPUDCSA-N
MW527.67 g/mol
LogP4.37
Rot. Bonds6

About N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11249504) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID11249504
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC NameN-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C31H37N5O3/c37-29-27(14-13-25(23-7-3-1-4-8-23)20-35(29)19-22-11-12-22)32-30(38)34-17-15-26(16-18-34)36-21-28(33-31(36)39)24-9-5-2-6-10-24/h1-10,21-22,25-27H,11-20H2,(H,32,38)(H,33,39)/t25-,27-/m1/s1
InChIKeyCLPPWVGSNJNGGK-XNMGPUDCSA-N
XLogP4.37
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 26a
CID 44237059
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
CID 10099401
2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide
CID 10120470
N-((3R,7R)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11364318
N-((3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11375754
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 11599531
N-[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3-pyridinyl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11849147
1-butyl-1-[[3-[4-[[(2S,5S)-4-hexyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
CID 44293189
N-((3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl)-4-(2-oxo-1,2,4,5-tetrahydrobenzo[d][1,3]diazepin-3-yl)piperidine-1-carboxamide
CID 44433542
N-[(2S)-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-(2-phenylethyl)anilino]piperidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 44460429
N-((3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl)-4-(5-oxo-3-phenyl-4,5-dihydro-1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 135440450

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11249504) is N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is CLPPWVGSNJNGGK-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H37N5O3/c37-29-27(14-13-25(23-7-3-1-4-8-23)20-35(29)19-22-11-12-22)32-30(38)34-17-15-26(16-18-34)36-21-28(33-31(36)39)24-9-5-2-6-10-24/h1-10,21-22,25-27H,11-20H2,(H,32,38)(H,33,39)/t25-,27-/m1/s1.
What are the key properties of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11249504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).