(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C31H37N5O4 — CID 59542173

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542173) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59542173
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: C#CC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
• InChI: InChI=1S/C31H37N5O4/c1-3-24(32)29(38)35-28-22(19-33-26(37)4-2)15-16-23-17-18-25(36(23)31(28)40)30(39)34-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h2,5-14,22-25,27-28H,3,15-19,32H2,1H3,(H,33,37)(H,34,39)(H,35,38)/t22-,23+,24+,25+,28+/m1/s1
• InChIKey: SWBKTWBQYOOKFC-VAYYAVMJSA-N
• XLogP: 1.63
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542173) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is C#CC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is SWBKTWBQYOOKFC-VAYYAVMJSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-3-24(32)29(38)35-28-22(19-33-26(37)4-2)15-16-23-17-18-25(36(23)31(28)40)30(39)34-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h2,5-14,22-25,27-28H,3,15-19,32H2,1H3,(H,33,37)(H,34,39)(H,35,38)/t22-,23+,24+,25+,28+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 59542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).