(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C32H45N5O4 — CID 59541999

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59541999) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59541999
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]1CCNCc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C32H45N5O4/c1-3-27(33)30(38)36-29-24(18-19-34-21-23-7-5-4-6-8-23)11-12-25-13-16-28(37(25)32(29)40)31(39)35-20-17-22-9-14-26(41-2)15-10-22/h4-10,14-15,24-25,27-29,34H,3,11-13,16-21,33H2,1-2H3,(H,35,39)(H,36,38)/t24-,25+,27+,28+,29+/m1/s1
• InChIKey: FTOMKQSQZJHDSX-FKLLSYGDSA-N
• XLogP: 2.53
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59541999) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]1CCNCc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is FTOMKQSQZJHDSX-FKLLSYGDSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-3-27(33)30(38)36-29-24(18-19-34-21-23-7-5-4-6-8-23)11-12-25-13-16-28(37(25)32(29)40)31(39)35-20-17-22-9-14-26(41-2)15-10-22/h4-10,14-15,24-25,27-29,34H,3,11-13,16-21,33H2,1-2H3,(H,35,39)(H,36,38)/t24-,25+,27+,28+,29+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 2.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 59541999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).