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

C35H43N5O3 — CID 143802250

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

6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 143802250) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 143802250
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](N)C(=O)NC1C(=O)N2C(CCC1CNCc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H43N5O3/c1-2-29(36)33(41)39-32-27(23-37-22-24-12-6-3-7-13-24)18-19-28-20-21-30(40(28)35(32)43)34(42)38-31(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-32,37H,2,18-23,36H2,1H3,(H,38,42)(H,39,41)/t27?,28?,29-,30?,32?/m0/s1
• InChIKey: AMPOPSQVVNLFPN-BNJYMJLFSA-N
• XLogP: 3.67
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 143802250) is 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

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

The canonical SMILES for 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](N)C(=O)NC1C(=O)N2C(CCC1CNCc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is AMPOPSQVVNLFPN-BNJYMJLFSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-2-29(36)33(41)39-32-27(23-37-22-24-12-6-3-7-13-24)18-19-28-20-21-30(40(28)35(32)43)34(42)38-31(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-32,37H,2,18-23,36H2,1H3,(H,38,42)(H,39,41)/t27?,28?,29-,30?,32?/m0/s1.

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

6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 581.76 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 143802250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).