4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid

C27H45N9O11S — CID 87633419

About 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid

4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid (PubChem CID 87633419) has the molecular formula C27H45N9O11S and a molecular weight of 703.78 g/mol. Its IUPAC name is 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 87633419
• Molecular Formula: C27H45N9O11S
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.30
• IUPAC Name: 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C27H45N9O11S/c1-12(37)20(26(45)34-17(7-14-9-30-11-31-14)25(44)36-21(13(2)38)27(46)47)35-23(42)16(5-3-4-6-28)32-24(43)18(8-19(39)40)33-22(41)15(29)10-48/h9,11-13,15-18,20-21,37-38,48H,3-8,10,28-29H2,1-2H3,(H,30,31)(H,32,43)(H,33,41)(H,34,45)(H,35,42)(H,36,44)(H,39,40)(H,46,47)
• InChIKey: QGZARIGHBVJUNB-UHFFFAOYSA-N
• XLogP: -4.92
• TPSA: 341.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid (CID 87633419) is 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(C)O)C(=O)O.

What is the InChIKey of 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?

The InChIKey is QGZARIGHBVJUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N9O11S/c1-12(37)20(26(45)34-17(7-14-9-30-11-31-14)25(44)36-21(13(2)38)27(46)47)35-23(42)16(5-3-4-6-28)32-24(43)18(8-19(39)40)33-22(41)15(29)10-48/h9,11-13,15-18,20-21,37-38,48H,3-8,10,28-29H2,1-2H3,(H,30,31)(H,32,43)(H,33,41)(H,34,45)(H,35,42)(H,36,44)(H,39,40)(H,46,47).

What are the key properties of 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?

4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid has a molecular weight of 703.78 g/mol, XLogP of -4.92, 22 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 87633419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).