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

C27H34N4O3 — CID 25138061

IUPAC(3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C27H34N4O3/c1-18(28)25(32)29-22-15-9-8-14-21-16-17-23(31(21)27(22)34)26(33)30-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-24H,8-9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t18-,21-,22-,23-/m0/s1
InChIKeyHUNKZBAXZXQBEQ-QGQQZZQASA-N
MW462.59 g/mol
LogP2.66
Rot. Bonds6

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

(3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 25138061) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-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)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID25138061
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C27H34N4O3/c1-18(28)25(32)29-22-15-9-8-14-21-16-17-23(31(21)27(22)34)26(33)30-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-24H,8-9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t18-,21-,22-,23-/m0/s1
InChIKeyHUNKZBAXZXQBEQ-QGQQZZQASA-N
XLogP2.66
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-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)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-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)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 25138061) is (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-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)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-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)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is C[C@H](N)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)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is HUNKZBAXZXQBEQ-QGQQZZQASA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18(28)25(32)29-22-15-9-8-14-21-16-17-23(31(21)27(22)34)26(33)30-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-24H,8-9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t18-,21-,22-,23-/m0/s1.
What are the key properties of (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 25138061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).