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

C29H37N5O4 — CID 89025255

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-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-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 89025255) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-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-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 89025255
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H37N5O4/c1-2-23(30)27(36)33-26-21(17-31-18-35)13-14-22-15-16-24(34(22)29(26)38)28(37)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-26H,2,13-17,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/t21-,22+,23+,24+,26+/m1/s1
• InChIKey: ADZXTJRMYBMXTB-VEGWMBEDSA-N
• XLogP: 1.63
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-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-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 89025255) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-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-7-(formamidomethyl)-5-oxo-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-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is ADZXTJRMYBMXTB-VEGWMBEDSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-2-23(30)27(36)33-26-21(17-31-18-35)13-14-22-15-16-24(34(22)29(26)38)28(37)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-26H,2,13-17,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/t21-,22+,23+,24+,26+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-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-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 1.63, 10 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-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 89025255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).