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

C32H42N4O3 — CID 25138066

IUPAC(3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCCC1
InChIInChI=1S/C32H42N4O3/c1-2-27(35-21-11-12-22-35)30(37)33-26-18-10-9-17-25-19-20-28(36(25)32(26)39)31(38)34-29(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,13-16,25-29H,2,9-12,17-22H2,1H3,(H,33,37)(H,34,38)/t25-,26-,27-,28-/m0/s1
InChIKeyQERNPHRNQHFRIT-LJWNLINESA-N
MW530.71 g/mol
LogP4.18
Rot. Bonds8

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

(3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 25138066) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-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-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID25138066
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCCC1
InChIInChI=1S/C32H42N4O3/c1-2-27(35-21-11-12-22-35)30(37)33-26-18-10-9-17-25-19-20-28(36(25)32(26)39)31(38)34-29(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,13-16,25-29H,2,9-12,17-22H2,1H3,(H,33,37)(H,34,38)/t25-,26-,27-,28-/m0/s1
InChIKeyQERNPHRNQHFRIT-LJWNLINESA-N
XLogP4.18
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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(3S,6S,10aS)-N-benzhydryl-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 24754886
(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
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(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
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(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
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Smac peptido-mimetic 1
CID 11200722
(3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11225031
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11417422

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-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-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 25138066) is (3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-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-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-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-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCCC1.
What is the InChIKey of (3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is QERNPHRNQHFRIT-LJWNLINESA-N. The full InChI is InChI=1S/C32H42N4O3/c1-2-27(35-21-11-12-22-35)30(37)33-26-18-10-9-17-25-19-20-28(36(25)32(26)39)31(38)34-29(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,13-16,25-29H,2,9-12,17-22H2,1H3,(H,33,37)(H,34,38)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-benzhydryl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylbutanoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 25138066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).