5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid

C32H51N7O12S2 — CID 143937288

About 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid

5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid (PubChem CID 143937288) has the molecular formula C32H51N7O12S2 and a molecular weight of 789.93 g/mol. Its IUPAC name is 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid
• PubChem CID: 143937288
• Molecular Formula: C32H51N7O12S2
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.30
• IUPAC Name: 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid
• SMILES: CC(C)(CC(C)(S)C(=O)NC(CCS(=O)(=O)O)C(=O)NC(CCC(=O)N[C@@H](CCCCNC(=O)c1ccc(NCCN)cc1)C(N)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C32H51N7O12S2/c1-31(2,30(47)48)18-32(3,52)29(46)39-22(13-17-53(49,50)51)27(43)38-23(28(44)45)11-12-24(40)37-21(25(34)41)6-4-5-15-36-26(42)19-7-9-20(10-8-19)35-16-14-33/h7-10,21-23,35,52H,4-6,11-18,33H2,1-3H3,(H2,34,41)(H,36,42)(H,37,40)(H,38,43)(H,39,46)(H,44,45)(H,47,48)(H,49,50,51)/t21-,22?,23?,32?/m0/s1
• InChIKey: IRBMYVWUJGLSJS-GCNQZLNSSA-N
• XLogP: -0.77
• TPSA: 326.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid?

The IUPAC name of 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid (CID 143937288) is 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid.

What is the SMILES notation for 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid?

The canonical SMILES for 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid is CC(C)(CC(C)(S)C(=O)NC(CCS(=O)(=O)O)C(=O)NC(CCC(=O)N[C@@H](CCCCNC(=O)c1ccc(NCCN)cc1)C(N)=O)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid?

The InChIKey is IRBMYVWUJGLSJS-GCNQZLNSSA-N. The full InChI is InChI=1S/C32H51N7O12S2/c1-31(2,30(47)48)18-32(3,52)29(46)39-22(13-17-53(49,50)51)27(43)38-23(28(44)45)11-12-24(40)37-21(25(34)41)6-4-5-15-36-26(42)19-7-9-20(10-8-19)35-16-14-33/h7-10,21-23,35,52H,4-6,11-18,33H2,1-3H3,(H2,34,41)(H,36,42)(H,37,40)(H,38,43)(H,39,46)(H,44,45)(H,47,48)(H,49,50,51)/t21-,22?,23?,32?/m0/s1.

What are the key properties of 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid?

5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid has a molecular weight of 789.93 g/mol, XLogP of -0.77, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid is sourced from PubChem (CID 143937288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).