3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid

C36H50N8O10 — CID 18714853

About 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18714853) has the molecular formula C36H50N8O10 and a molecular weight of 754.84 g/mol. Its IUPAC name is 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18714853
• Molecular Formula: C36H50N8O10
• Molecular Weight: 754.84 g/mol
• Exact Mass: 754.36
• IUPAC Name: 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)NCC(=O)NCCCO)C(C)C
• InChI: InChI=1S/C36H50N8O10/c1-20(2)31(36(54)40-19-29(47)39-14-7-15-45)44-32(50)21(3)41-34(52)27(18-28(38)46)43-35(53)26(42-33(51)25(37)17-30(48)49)16-22-10-12-24(13-11-22)23-8-5-4-6-9-23/h4-6,8-13,20-21,25-27,31,45H,7,14-19,37H2,1-3H3,(H2,38,46)(H,39,47)(H,40,54)(H,41,52)(H,42,51)(H,43,53)(H,44,50)(H,48,49)
• InChIKey: LRFIMNFWOKGWEL-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 301.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.84
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid (CID 18714853) is 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)NCC(=O)NCCCO)C(C)C.

What is the InChIKey of 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LRFIMNFWOKGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O10/c1-20(2)31(36(54)40-19-29(47)39-14-7-15-45)44-32(50)21(3)41-34(52)27(18-28(38)46)43-35(53)26(42-33(51)25(37)17-30(48)49)16-22-10-12-24(13-11-22)23-8-5-4-6-9-23/h4-6,8-13,20-21,25-27,31,45H,7,14-19,37H2,1-3H3,(H2,38,46)(H,39,47)(H,40,54)(H,41,52)(H,42,51)(H,43,53)(H,44,50)(H,48,49).

What are the key properties of 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 754.84 g/mol, XLogP of -2.20, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[4-amino-1-[[1-[[1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18714853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).