(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C29H38N4O3 — CID 11562245

IUPAC(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C
InChIInChI=1S/C29H38N4O3/c1-4-24(32(2)3)27(34)30-23-17-11-16-22-18-19-25(33(22)29(23)36)28(35)31-26(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-26H,4,11,16-19H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-,24-,25-/m0/s1
InChIKeyCKOYRIROPKBZLR-QORCZRPOSA-N
MW490.65 g/mol
LogP3.26
Rot. Bonds8

About (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 11562245) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID11562245
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C
InChIInChI=1S/C29H38N4O3/c1-4-24(32(2)3)27(34)30-23-17-11-16-22-18-19-25(33(22)29(23)36)28(35)31-26(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-26H,4,11,16-19H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-,24-,25-/m0/s1
InChIKeyCKOYRIROPKBZLR-QORCZRPOSA-N
XLogP3.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride
CID 162332285
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
CID 59207967
CID 59207967
(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 158589277
(3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 67990726
(3S,6S,10aS)-N-[(S)-[1-[4-[1-[4-[4-[(R)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]triazol-4-yl]butyl]triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 88934977
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
(3S,6S,10aS)-N-[(S)-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxy]butoxy]ethyl]triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 53239064
6-[[(2R)-2-(methylamino)propanoyl]amino]-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 134579296
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 11562245) is (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C.
What is the InChIKey of (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is CKOYRIROPKBZLR-QORCZRPOSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-4-24(32(2)3)27(34)30-23-17-11-16-22-18-19-25(33(22)29(23)36)28(35)31-26(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-26H,4,11,16-19H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 11562245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).