4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

C30H48N6O12S — CID 143937305

About 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (PubChem CID 143937305) has the molecular formula C30H48N6O12S and a molecular weight of 716.81 g/mol. Its IUPAC name is 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• PubChem CID: 143937305
• Molecular Formula: C30H48N6O12S
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.31
• IUPAC Name: 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(C)(C)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CCC(=O)NCC(N)=O)C(=O)O)C(=O)O.CCCCNC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C19H32N4O11S.C11H16N2O/c1-18(2,9-19(3,4)17(30)31)16(29)23-11(8-35(32,33)34)14(26)22-10(15(27)28)5-6-13(25)21-7-12(20)24;1-2-3-8-13-11(14)9-4-6-10(12)7-5-9/h10-11H,5-9H2,1-4H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,29)(H,27,28)(H,30,31)(H,32,33,34);4-7H,2-3,8,12H2,1H3,(H,13,14)
• InChIKey: NYOULOBNAVIMSP-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 314.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	-0.36
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 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The IUPAC name of 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (CID 143937305) is 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The canonical SMILES for 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is CC(C)(CC(C)(C)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CCC(=O)NCC(N)=O)C(=O)O)C(=O)O.CCCCNC(=O)c1ccc(N)cc1.

What is the InChIKey of 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The InChIKey is NYOULOBNAVIMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O11S.C11H16N2O/c1-18(2,9-19(3,4)17(30)31)16(29)23-11(8-35(32,33)34)14(26)22-10(15(27)28)5-6-13(25)21-7-12(20)24;1-2-3-8-13-11(14)9-4-6-10(12)7-5-9/h10-11H,5-9H2,1-4H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,29)(H,27,28)(H,30,31)(H,32,33,34);4-7H,2-3,8,12H2,1H3,(H,13,14).

What are the key properties of 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid has a molecular weight of 716.81 g/mol, XLogP of -0.36, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is sourced from PubChem (CID 143937305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).