4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid

C40H55N7O10 — CID 158490576

About 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid

4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid (PubChem CID 158490576) has the molecular formula C40H55N7O10 and a molecular weight of 793.92 g/mol. Its IUPAC name is 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid.

Molecular Properties

• Compound Name: 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid
• PubChem CID: 158490576
• Molecular Formula: C40H55N7O10
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.40
• IUPAC Name: 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid
• SMILES: CC(C)CC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC(C)C(=O)CC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C40H55N7O10/c1-24(2)19-29(22-34(51)57-23-27-13-8-5-9-14-27)38(55)47-31(20-26-11-6-4-7-12-26)35(52)39(56)45-25(3)32(48)21-28(16-17-33(49)50)37(54)46-30(36(41)53)15-10-18-44-40(42)43/h4-9,11-14,24-25,28-31H,10,15-23H2,1-3H3,(H2,41,53)(H,45,56)(H,46,54)(H,47,55)(H,49,50)(H4,42,43,44)
• InChIKey: HIQJJBJYUOCZAH-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 292.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid?

The IUPAC name of 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid (CID 158490576) is 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid.

What is the SMILES notation for 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid?

The canonical SMILES for 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid is CC(C)CC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC(C)C(=O)CC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid?

The InChIKey is HIQJJBJYUOCZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O10/c1-24(2)19-29(22-34(51)57-23-27-13-8-5-9-14-27)38(55)47-31(20-26-11-6-4-7-12-26)35(52)39(56)45-25(3)32(48)21-28(16-17-33(49)50)37(54)46-30(36(41)53)15-10-18-44-40(42)43/h4-9,11-14,24-25,28-31H,10,15-23H2,1-3H3,(H2,41,53)(H,45,56)(H,46,54)(H,47,55)(H,49,50)(H4,42,43,44).

What are the key properties of 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid?

4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid has a molecular weight of 793.92 g/mol, XLogP of 1.05, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-7-[[3-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-6-oxooctanoic acid is sourced from PubChem (CID 158490576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).