4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid

C37H59N11O12 — CID 19063620

About 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid

4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 19063620) has the molecular formula C37H59N11O12 and a molecular weight of 849.94 g/mol. Its IUPAC name is 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19063620
• Molecular Formula: C37H59N11O12
• Molecular Weight: 849.94 g/mol
• Exact Mass: 849.43
• IUPAC Name: 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C1CCCN1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C37H59N11O12/c1-19(2)29(35(57)42-20(3)30(52)45-25(37(59)60)14-21-16-39-18-41-21)47-34(56)27-10-7-13-48(27)36(58)23(8-4-5-11-38)43-32(54)24(15-28(50)51)44-33(55)26(17-49)46-31(53)22-9-6-12-40-22/h16,18-20,22-27,29,40,49H,4-15,17,38H2,1-3H3,(H,39,41)(H,42,57)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,56)(H,50,51)(H,59,60)
• InChIKey: WHPBXOIAFSIKOX-UHFFFAOYSA-N
• XLogP: -4.04
• TPSA: 356.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.94
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid (CID 19063620) is 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid is CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C1CCCN1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is WHPBXOIAFSIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N11O12/c1-19(2)29(35(57)42-20(3)30(52)45-25(37(59)60)14-21-16-39-18-41-21)47-34(56)27-10-7-13-48(27)36(58)23(8-4-5-11-38)43-32(54)24(15-28(50)51)44-33(55)26(17-49)46-31(53)22-9-6-12-40-22/h16,18-20,22-27,29,40,49H,4-15,17,38H2,1-3H3,(H,39,41)(H,42,57)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,56)(H,50,51)(H,59,60).

What are the key properties of 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?

4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 849.94 g/mol, XLogP of -4.04, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-[2-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19063620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).