2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C33H43N5O6S — CID 67554042

About 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67554042) has the molecular formula C33H43N5O6S and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67554042
• Molecular Formula: C33H43N5O6S
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.29
• IUPAC Name: 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)CN(Cc1cccc2ccccc12)CC(CC(C)C)NC(=O)NCCc1ccc([N+](=O)[O-])cc1)C(=O)O
• InChI: InChI=1S/C33H43N5O6S/c1-23(2)19-27(35-33(42)34-17-15-24-11-13-28(14-12-24)38(43)44)21-37(22-31(39)36-30(32(40)41)16-18-45-3)20-26-9-6-8-25-7-4-5-10-29(25)26/h4-14,23,27,30H,15-22H2,1-3H3,(H,36,39)(H,40,41)(H2,34,35,42)
• InChIKey: GSZCLWMPEKGLPZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 153.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 67554042) is 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CN(Cc1cccc2ccccc12)CC(CC(C)C)NC(=O)NCCc1ccc([N+](=O)[O-])cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is GSZCLWMPEKGLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6S/c1-23(2)19-27(35-33(42)34-17-15-24-11-13-28(14-12-24)38(43)44)21-37(22-31(39)36-30(32(40)41)16-18-45-3)20-26-9-6-8-25-7-4-5-10-29(25)26/h4-14,23,27,30H,15-22H2,1-3H3,(H,36,39)(H,40,41)(H2,34,35,42).

What are the key properties of 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 637.80 g/mol, XLogP of 4.83, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67554042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).