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

C21H30N4O3 — CID 25138059

IUPAC(3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O
InChIInChI=1S/C21H30N4O3/c1-14(22)19(26)24-17-10-6-5-9-16-11-12-18(25(16)21(17)28)20(27)23-13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,22H2,1H3,(H,23,27)(H,24,26)/t14-,16-,17-,18-/m0/s1
InChIKeyUBVZCCQRCAEWCF-DKIMLUQUSA-N
MW386.50 g/mol
LogP1.07
Rot. Bonds5

About (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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-benzyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 25138059) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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-benzyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID25138059
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O
InChIInChI=1S/C21H30N4O3/c1-14(22)19(26)24-17-10-6-5-9-16-11-12-18(25(16)21(17)28)20(27)23-13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,22H2,1H3,(H,23,27)(H,24,26)/t14-,16-,17-,18-/m0/s1
InChIKeyUBVZCCQRCAEWCF-DKIMLUQUSA-N
XLogP1.07
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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-benzyl-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-benzyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 25138059) is (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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-benzyl-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-benzyl-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)NCc3ccccc3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is UBVZCCQRCAEWCF-DKIMLUQUSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(22)19(26)24-17-10-6-5-9-16-11-12-18(25(16)21(17)28)20(27)23-13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,22H2,1H3,(H,23,27)(H,24,26)/t14-,16-,17-,18-/m0/s1.
What are the key properties of (3S,6S,10aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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-benzyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.07, 5 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-benzyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 25138059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).