7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid

C33H52N6O12S — CID 135300305

About 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid

7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid (PubChem CID 135300305) has the molecular formula C33H52N6O12S and a molecular weight of 756.88 g/mol. Its IUPAC name is 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
• PubChem CID: 135300305
• Molecular Formula: C33H52N6O12S
• Molecular Weight: 756.88 g/mol
• Exact Mass: 756.34
• IUPAC Name: 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
• SMILES: CC(C)(CC(=O)O)CC(C)(C)CC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)c1ccc(N)cc1)C(N)=O)C(=O)O
• InChI: InChI=1S/C33H52N6O12S/c1-32(2,19-33(3,4)18-27(42)43)17-26(41)38-23(14-16-52(49,50)51)30(46)39-24(31(47)48)12-13-25(40)37-22(28(35)44)7-5-6-15-36-29(45)20-8-10-21(34)11-9-20/h8-11,22-24H,5-7,12-19,34H2,1-4H3,(H2,35,44)(H,36,45)(H,37,40)(H,38,41)(H,39,46)(H,42,43)(H,47,48)(H,49,50,51)/t22-,23-,24-/m0/s1
• InChIKey: LGCXBWZANIDZEJ-HJOGWXRNSA-N
• XLogP: 0.56
• TPSA: 314.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.88
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?

The IUPAC name of 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid (CID 135300305) is 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?

The canonical SMILES for 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid is CC(C)(CC(=O)O)CC(C)(C)CC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)c1ccc(N)cc1)C(N)=O)C(=O)O.

What is the InChIKey of 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?

The InChIKey is LGCXBWZANIDZEJ-HJOGWXRNSA-N. The full InChI is InChI=1S/C33H52N6O12S/c1-32(2,19-33(3,4)18-27(42)43)17-26(41)38-23(14-16-52(49,50)51)30(46)39-24(31(47)48)12-13-25(40)37-22(28(35)44)7-5-6-15-36-29(45)20-8-10-21(34)11-9-20/h8-11,22-24H,5-7,12-19,34H2,1-4H3,(H2,35,44)(H,36,45)(H,37,40)(H,38,41)(H,39,46)(H,42,43)(H,47,48)(H,49,50,51)/t22-,23-,24-/m0/s1.

What are the key properties of 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?

7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid has a molecular weight of 756.88 g/mol, XLogP of 0.56, 24 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid is sourced from PubChem (CID 135300305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).