4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

C41H50N8O7 — CID 77410064

About 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 77410064) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 77410064
• Molecular Formula: C41H50N8O7
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.38
• IUPAC Name: 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C1CC(Cc2ccccc2)C2CCC(NC(=O)Cc3ccccc3)C(=O)N12)C(=O)NC(CC(=O)O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C41H50N8O7/c42-41(43)44-20-10-17-30(38(54)48-32(24-36(51)52)37(53)45-25-28-15-8-3-9-16-28)47-39(55)34-23-29(21-26-11-4-1-5-12-26)33-19-18-31(40(56)49(33)34)46-35(50)22-27-13-6-2-7-14-27/h1-9,11-16,29-34H,10,17-25H2,(H,45,53)(H,46,50)(H,47,55)(H,48,54)(H,51,52)(H4,42,43,44)
• InChIKey: ICNFLSCOILFDCF-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 238.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	7
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 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (CID 77410064) is 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(NC(=O)C1CC(Cc2ccccc2)C2CCC(NC(=O)Cc3ccccc3)C(=O)N12)C(=O)NC(CC(=O)O)C(=O)NCc1ccccc1.

What is the InChIKey of 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ICNFLSCOILFDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O7/c42-41(43)44-20-10-17-30(38(54)48-32(24-36(51)52)37(53)45-25-28-15-8-3-9-16-28)47-39(55)34-23-29(21-26-11-4-1-5-12-26)33-19-18-31(40(56)49(33)34)46-35(50)22-27-13-6-2-7-14-27/h1-9,11-16,29-34H,10,17-25H2,(H,45,53)(H,46,50)(H,47,55)(H,48,54)(H,51,52)(H4,42,43,44).

What are the key properties of 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 766.90 g/mol, XLogP of 1.15, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzylamino)-3-[[2-[[1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 77410064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).