(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

C36H45N4O9P — CID 23314963

About (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (PubChem CID 23314963) has the molecular formula C36H45N4O9P and a molecular weight of 708.75 g/mol. Its IUPAC name is (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
• PubChem CID: 23314963
• Molecular Formula: C36H45N4O9P
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.29
• IUPAC Name: (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12
• InChI: InChI=1S/C36H45N4O9P/c37-31(41)22-30(34(45)38-19-7-11-27-10-6-9-26-8-2-3-12-29(26)27)39-35(46)36(17-4-1-5-18-36)40-33(44)28(21-32(42)43)20-24-13-15-25(16-14-24)23-50(47,48)49/h2-3,6,8-10,12-16,28,30H,1,4-5,7,11,17-23H2,(H2,37,41)(H,38,45)(H,39,46)(H,40,44)(H,42,43)(H2,47,48,49)/t28-,30-/m0/s1
• InChIKey: AYRBFDFQLSQIBI-JDXGNMNLSA-N
• XLogP: 3.08
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?

The IUPAC name of (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (CID 23314963) is (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.

What is the SMILES notation for (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?

The canonical SMILES for (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12.

What is the InChIKey of (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?

The InChIKey is AYRBFDFQLSQIBI-JDXGNMNLSA-N. The full InChI is InChI=1S/C36H45N4O9P/c37-31(41)22-30(34(45)38-19-7-11-27-10-6-9-26-8-2-3-12-29(26)27)39-35(46)36(17-4-1-5-18-36)40-33(44)28(21-32(42)43)20-24-13-15-25(16-14-24)23-50(47,48)49/h2-3,6,8-10,12-16,28,30H,1,4-5,7,11,17-23H2,(H2,37,41)(H,38,45)(H,39,46)(H,40,44)(H,42,43)(H2,47,48,49)/t28-,30-/m0/s1.

What are the key properties of (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?

(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid has a molecular weight of 708.75 g/mol, XLogP of 3.08, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 23314963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).