N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide

C37H40N6O3S — CID 142631633

About N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide

N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142631633) has the molecular formula C37H40N6O3S and a molecular weight of 648.83 g/mol. Its IUPAC name is N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
• PubChem CID: 142631633
• Molecular Formula: C37H40N6O3S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.29
• IUPAC Name: N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=S)NCc1ccccc1)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C37H40N6O3S/c1-3-27(2)35(40-36(44)20-33-22-38-26-42(33)23-29-16-18-32(19-17-29)43(45)46)25-41(37(47)39-21-28-10-5-4-6-11-28)24-31-14-9-13-30-12-7-8-15-34(30)31/h4-19,22,26-27,35H,3,20-21,23-25H2,1-2H3,(H,39,47)(H,40,44)/t27-,35+/m0/s1
• InChIKey: XGWIDHVMIYWOMI-JCVFDAPQSA-N
• XLogP: 6.64
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide (CID 142631633) is N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=S)NCc1ccccc1)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?

The InChIKey is XGWIDHVMIYWOMI-JCVFDAPQSA-N. The full InChI is InChI=1S/C37H40N6O3S/c1-3-27(2)35(40-36(44)20-33-22-38-26-42(33)23-29-16-18-32(19-17-29)43(45)46)25-41(37(47)39-21-28-10-5-4-6-11-28)24-31-14-9-13-30-12-7-8-15-34(30)31/h4-19,22,26-27,35H,3,20-21,23-25H2,1-2H3,(H,39,47)(H,40,44)/t27-,35+/m0/s1.

What are the key properties of N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?

N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 648.83 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142631633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).