1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate

C38H44N6O4S2 — CID 22863120

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22863120) has the molecular formula C38H44N6O4S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 22863120
• Molecular Formula: C38H44N6O4S2
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N(N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c2ccccc2)cs1
• InChI: InChI=1S/C38H44N6O4S2/c1-27(2)36-40-31(25-49-36)23-43(3)38(47)44(32-17-11-6-12-18-32)42-30(19-28-13-7-4-8-14-28)21-35(45)34(20-29-15-9-5-10-16-29)41-37(46)48-24-33-22-39-26-50-33/h4-18,22,25-27,30,34-35,42,45H,19-21,23-24H2,1-3H3,(H,41,46)/t30-,34-,35-/m0/s1
• InChIKey: NJFWQCXCINLUFT-RCTKZWLUSA-N
• XLogP: 7.19
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.94
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate (CID 22863120) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N(N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c2ccccc2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is NJFWQCXCINLUFT-RCTKZWLUSA-N. The full InChI is InChI=1S/C38H44N6O4S2/c1-27(2)36-40-31(25-49-36)23-43(3)38(47)44(32-17-11-6-12-18-32)42-30(19-28-13-7-4-8-14-28)21-35(45)34(20-29-15-9-5-10-16-29)41-37(46)48-24-33-22-39-26-50-33/h4-18,22,25-27,30,34-35,42,45H,19-21,23-24H2,1-3H3,(H,41,46)/t30-,34-,35-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 712.94 g/mol, XLogP of 7.19, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22863120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).