(3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid

C23H33N7O6 — CID 22862781

About (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22862781) has the molecular formula C23H33N7O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 22862781
• Molecular Formula: C23H33N7O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.25
• IUPAC Name: (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@@H]1NCCCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)c2ccccc2)C1=O
• InChI: InChI=1S/C23H33N7O6/c24-23(25)27-11-6-9-16-22(36)30(12-5-4-10-26-16)14-18(31)28-17(13-19(32)33)21(35)29-20(34)15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14H2,(H,28,31)(H,32,33)(H4,24,25,27)(H,29,34,35)/t16-,17-/m0/s1
• InChIKey: BWJSNWRILQFNPO-IRXDYDNUSA-N
• XLogP: -1.46
• TPSA: 209.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 22862781) is (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@@H]1NCCCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)c2ccccc2)C1=O.

What is the InChIKey of (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is BWJSNWRILQFNPO-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H33N7O6/c24-23(25)27-11-6-9-16-22(36)30(12-5-4-10-26-16)14-18(31)28-17(13-19(32)33)21(35)29-20(34)15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14H2,(H,28,31)(H,32,33)(H4,24,25,27)(H,29,34,35)/t16-,17-/m0/s1.

What are the key properties of (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 503.56 g/mol, XLogP of -1.46, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22862781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).