(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid

C19H31N7O8 — CID 54535479

About (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid (PubChem CID 54535479) has the molecular formula C19H31N7O8 and a molecular weight of 485.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid
• PubChem CID: 54535479
• Molecular Formula: C19H31N7O8
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.22
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N([C@H](C(=O)O)C(C)C)n1c(O)c(CCCN=C(N)N)n(C)c1=O
• InChI: InChI=1S/C19H31N7O8/c1-9(2)14(17(32)33)25(15(30)11(8-13(28)29)23-10(3)27)26-16(31)12(24(4)19(26)34)6-5-7-22-18(20)21/h9,11,14,31H,5-8H2,1-4H3,(H,23,27)(H,28,29)(H,32,33)(H4,20,21,22)/t11-,14-/m0/s1
• InChIKey: YZMCJZPYSMGXAB-FZMZJTMJSA-N
• XLogP: -2.35
• TPSA: 235.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid (CID 54535479) is (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N([C@H](C(=O)O)C(C)C)n1c(O)c(CCCN=C(N)N)n(C)c1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid?

The InChIKey is YZMCJZPYSMGXAB-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H31N7O8/c1-9(2)14(17(32)33)25(15(30)11(8-13(28)29)23-10(3)27)26-16(31)12(24(4)19(26)34)6-5-7-22-18(20)21/h9,11,14,31H,5-8H2,1-4H3,(H,23,27)(H,28,29)(H,32,33)(H4,20,21,22)/t11-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid has a molecular weight of 485.50 g/mol, XLogP of -2.35, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]-[4-[3-(diaminomethylideneamino)propyl]-5-hydroxy-3-methyl-2-oxoimidazol-1-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54535479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).