3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid

C43H56N8O8 — CID 163779945

About 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid

3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid (PubChem CID 163779945) has the molecular formula C43H56N8O8 and a molecular weight of 812.97 g/mol. Its IUPAC name is 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid
• PubChem CID: 163779945
• Molecular Formula: C43H56N8O8
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.42
• IUPAC Name: 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid
• SMILES: CCC(Cc1ccccc1)C1(O)CCC(NC(=O)Cc2ccccc2)C(=O)N1CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C43H56N8O8/c1-2-32(25-30-15-8-4-9-16-30)43(59)22-20-34(49-36(52)26-31-17-10-5-11-18-31)41(58)51(43)28-37(53)48-33(19-12-23-47-42(44)45)40(57)50-35(27-38(54)55)39(56)46-24-21-29-13-6-3-7-14-29/h3-11,13-18,32-35,59H,2,12,19-28H2,1H3,(H,46,56)(H,48,53)(H,49,52)(H,50,57)(H,54,55)(H4,44,45,47)
• InChIKey: MNTZUJRDDDFUAS-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 258.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid?

The IUPAC name of 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid (CID 163779945) is 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid.

What is the SMILES notation for 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid?

The canonical SMILES for 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid is CCC(Cc1ccccc1)C1(O)CCC(NC(=O)Cc2ccccc2)C(=O)N1CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCCc1ccccc1.

What is the InChIKey of 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid?

The InChIKey is MNTZUJRDDDFUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N8O8/c1-2-32(25-30-15-8-4-9-16-30)43(59)22-20-34(49-36(52)26-31-17-10-5-11-18-31)41(58)51(43)28-37(53)48-33(19-12-23-47-42(44)45)40(57)50-35(27-38(54)55)39(56)46-24-21-29-13-6-3-7-14-29/h3-11,13-18,32-35,59H,2,12,19-28H2,1H3,(H,46,56)(H,48,53)(H,49,52)(H,50,57)(H,54,55)(H4,44,45,47).

What are the key properties of 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid?

3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid has a molecular weight of 812.97 g/mol, XLogP of 1.15, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 163779945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).