(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide

C24H37N3O3 — CID 7362282

IUPAC(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide
SMILESC[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)CC(C)(C)C
InChIInChI=1S/C24H37N3O3/c1-17(16-24(2,3)4)14-21(28)26-20(15-18-10-6-5-7-11-18)23(30)27-19-12-8-9-13-25-22(19)29/h5-7,10-11,17,19-20H,8-9,12-16H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyUJQCZNYHKQEXFM-MISYRCLQSA-N
MW415.58 g/mol
LogP2.96
Rot. Bonds8

About (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide

(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide (PubChem CID 7362282) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

Compound Name(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide
PubChem CID7362282
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide
SMILESC[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)CC(C)(C)C
InChIInChI=1S/C24H37N3O3/c1-17(16-24(2,3)4)14-21(28)26-20(15-18-10-6-5-7-11-18)23(30)27-19-12-8-9-13-25-22(19)29/h5-7,10-11,17,19-20H,8-9,12-16H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyUJQCZNYHKQEXFM-MISYRCLQSA-N
XLogP2.96
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 43704102
(2S)-2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 61180000
(2S)-2-amino-N-(2-oxopiperidin-3-yl)-3-phenylpropanamide
CID 78986436
2-(aminomethyl)-4,4-dimethyl-N-(2-oxoazepan-3-yl)pentanamide
CID 107471324
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 73353231
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 90809384
(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
CID 71543308
N-[(2S)-1-[[(2S)-3-amino-5,5,5-trifluoro-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 72694525
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 73350251

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide?
The IUPAC name of (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide (CID 7362282) is (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide.
What is the SMILES notation for (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide?
The canonical SMILES for (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide is C[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)CC(C)(C)C.
What is the InChIKey of (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide?
The InChIKey is UJQCZNYHKQEXFM-MISYRCLQSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-17(16-24(2,3)4)14-21(28)26-20(15-18-10-6-5-7-11-18)23(30)27-19-12-8-9-13-25-22(19)29/h5-7,10-11,17,19-20H,8-9,12-16H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/t17-,19-,20-/m1/s1.
What are the key properties of (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide?
(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide has a molecular weight of 415.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 7362282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).