N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

C34H37ClN6O2S — CID 142631506

About N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142631506) has the molecular formula C34H37ClN6O2S and a molecular weight of 629.23 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• PubChem CID: 142631506
• Molecular Formula: C34H37ClN6O2S
• Molecular Weight: 629.23 g/mol
• Exact Mass: 628.24
• IUPAC Name: N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1ccccc1Cl)C(=S)Nc1ccc(OC)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C34H37ClN6O2S/c1-4-24(2)32(39-33(42)17-29-19-37-23-41(29)20-26-11-9-25(18-36)10-12-26)22-40(21-27-7-5-6-8-31(27)35)34(44)38-28-13-15-30(43-3)16-14-28/h5-16,19,23-24,32H,4,17,20-22H2,1-3H3,(H,38,44)(H,39,42)/t24-,32+/m0/s1
• InChIKey: SHNMCZHGSNWXAV-NRUKRWIHSA-N
• XLogP: 6.44
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 142631506) is N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1ccccc1Cl)C(=S)Nc1ccc(OC)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?

The InChIKey is SHNMCZHGSNWXAV-NRUKRWIHSA-N. The full InChI is InChI=1S/C34H37ClN6O2S/c1-4-24(2)32(39-33(42)17-29-19-37-23-41(29)20-26-11-9-25(18-36)10-12-26)22-40(21-27-7-5-6-8-31(27)35)34(44)38-28-13-15-30(43-3)16-14-28/h5-16,19,23-24,32H,4,17,20-22H2,1-3H3,(H,38,44)(H,39,42)/t24-,32+/m0/s1.

What are the key properties of N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?

N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 629.23 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142631506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).