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

C31H43N5O4 — CID 59542138

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542138) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59542138
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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]1CNCc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C31H43N5O4/c1-3-26(32)29(37)35-28-23(20-33-19-22-7-5-4-6-8-22)11-12-24-13-16-27(36(24)31(28)39)30(38)34-18-17-21-9-14-25(40-2)15-10-21/h4-10,14-15,23-24,26-28,33H,3,11-13,16-20,32H2,1-2H3,(H,34,38)(H,35,37)/t23-,24+,26+,27+,28+/m1/s1
• InChIKey: WTIHOKYFGLBJQZ-TURAVAODSA-N
• XLogP: 2.14
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542138) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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]1CNCc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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 WTIHOKYFGLBJQZ-TURAVAODSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-3-26(32)29(37)35-28-23(20-33-19-22-7-5-4-6-8-22)11-12-24-13-16-27(36(24)31(28)39)30(38)34-18-17-21-9-14-25(40-2)15-10-21/h4-10,14-15,23-24,26-28,33H,3,11-13,16-20,32H2,1-2H3,(H,34,38)(H,35,37)/t23-,24+,26+,27+,28+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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 549.72 g/mol, XLogP of 2.14, 12 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-[(benzylamino)methyl]-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 59542138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).