benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C37H46N6O7S — CID 156644325

About benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 156644325) has the molecular formula C37H46N6O7S and a molecular weight of 718.88 g/mol. Its IUPAC name is benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• PubChem CID: 156644325
• Molecular Formula: C37H46N6O7S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.31
• IUPAC Name: benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCC(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1)C(=O)c1nccs1
• InChI: InChI=1S/C37H46N6O7S/c1-24(2)20-31(39-25(3)44)33(46)41-30(32(45)34-38-18-19-51-34)21-26-14-16-29(17-15-26)40-35(42-36(47)49-22-27-10-6-4-7-11-27)43-37(48)50-23-28-12-8-5-9-13-28/h4-13,18-19,24,26,29-31H,14-17,20-23H2,1-3H3,(H,39,44)(H,41,46)(H2,40,42,43,47,48)/t26?,29?,30?,31-/m0/s1
• InChIKey: HHFZOOZIOQXQFW-DZIQYKJPSA-N
• XLogP: 5.52
• TPSA: 177.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 156644325) is benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is CC(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCC(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1)C(=O)c1nccs1.

What is the InChIKey of benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The InChIKey is HHFZOOZIOQXQFW-DZIQYKJPSA-N. The full InChI is InChI=1S/C37H46N6O7S/c1-24(2)20-31(39-25(3)44)33(46)41-30(32(45)34-38-18-19-51-34)21-26-14-16-29(17-15-26)40-35(42-36(47)49-22-27-10-6-4-7-11-27)43-37(48)50-23-28-12-8-5-9-13-28/h4-13,18-19,24,26,29-31H,14-17,20-23H2,1-3H3,(H,39,44)(H,41,46)(H2,40,42,43,47,48)/t26?,29?,30?,31-/m0/s1.

What are the key properties of benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 718.88 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N'-[4-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-oxo-3-(1,3-thiazol-2-yl)propyl]cyclohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 156644325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).