(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid

C26H31N7O8 — CID 91455526

About (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 91455526) has the molecular formula C26H31N7O8 and a molecular weight of 569.58 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 91455526
• Molecular Formula: C26H31N7O8
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCc1[nH]c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)c1O
• InChI: InChI=1S/C26H31N7O8/c27-25(28)29-9-3-6-17-23(38)33(26(41)32-17)13-20(34)30-18(12-21(35)36)22(37)31-19(24(39)40)11-14-7-8-15-4-1-2-5-16(15)10-14/h1-2,4-5,7-8,10,18-19,38H,3,6,9,11-13H2,(H,30,34)(H,31,37)(H,32,41)(H,35,36)(H,39,40)(H4,27,28,29)/t18-,19-/m0/s1
• InChIKey: BMDLURBSPZMVFU-OALUTQOASA-N
• XLogP: -0.99
• TPSA: 255.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	-0.99
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 (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid (CID 91455526) is (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid is NC(N)=NCCCc1[nH]c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)c1O.

What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is BMDLURBSPZMVFU-OALUTQOASA-N. The full InChI is InChI=1S/C26H31N7O8/c27-25(28)29-9-3-6-17-23(38)33(26(41)32-17)13-20(34)30-18(12-21(35)36)22(37)31-19(24(39)40)11-14-7-8-15-4-1-2-5-16(15)10-14/h1-2,4-5,7-8,10,18-19,38H,3,6,9,11-13H2,(H,30,34)(H,31,37)(H,32,41)(H,35,36)(H,39,40)(H4,27,28,29)/t18-,19-/m0/s1.

What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 569.58 g/mol, XLogP of -0.99, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91455526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).