benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H46N4O6S — CID 70041244

About benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70041244) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70041244
• Molecular Formula: C35H46N4O6S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.31
• IUPAC Name: benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
• InChI: InChI=1S/C35H46N4O6S/c1-24(2)22-44-33(32(42)37-28(20-25-12-6-3-7-13-25)30(40)34-36-18-19-46-34)39-31(41)29(21-26-14-8-4-9-15-26)38-35(43)45-23-27-16-10-5-11-17-27/h4-5,8-11,14-19,24-25,28-30,33,40H,3,6-7,12-13,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29-,30+,33?/m0/s1
• InChIKey: MOOLDJUHJMIESI-IKFRDQNWSA-N
• XLogP: 5.28
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70041244) is benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1.

What is the InChIKey of benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is MOOLDJUHJMIESI-IKFRDQNWSA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-24(2)22-44-33(32(42)37-28(20-25-12-6-3-7-13-25)30(40)34-36-18-19-46-34)39-31(41)29(21-26-14-8-4-9-15-26)38-35(43)45-23-27-16-10-5-11-17-27/h4-5,8-11,14-19,24-25,28-30,33,40H,3,6-7,12-13,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29-,30+,33?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 650.84 g/mol, XLogP of 5.28, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70041244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).