(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C29H38N4O3 — CID 25138065

IUPAC(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C29H38N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15,22-26,30H,3,10-11,16-19H2,1-2H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
InChIKeyNLJQXGSVYYFGHX-QORCZRPOSA-N
MW490.65 g/mol
LogP3.31
Rot. Bonds8

About (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 25138065) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID25138065
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C29H38N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15,22-26,30H,3,10-11,16-19H2,1-2H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
InChIKeyNLJQXGSVYYFGHX-QORCZRPOSA-N
XLogP3.31
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 25138065) is (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is NLJQXGSVYYFGHX-QORCZRPOSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15,22-26,30H,3,10-11,16-19H2,1-2H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 25138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).