tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C38H53N5O6S — CID 86726170

About tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 86726170) has the molecular formula C38H53N5O6S and a molecular weight of 707.94 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 86726170
• Molecular Formula: C38H53N5O6S
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.37
• IUPAC Name: tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: COCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(C)(C)C)C2=O)cs1
• InChI: InChI=1S/C38H53N5O6S/c1-37(2,3)33(43-19-18-42(36(43)47)23-29-25-50-32(39-29)24-48-7)34(45)41-30(21-27-16-12-9-13-17-27)31(44)22-28(20-26-14-10-8-11-15-26)40-35(46)49-38(4,5)6/h8-17,25,28,30-31,33,44H,18-24H2,1-7H3,(H,40,46)(H,41,45)/t28-,30-,31-,33+/m0/s1
• InChIKey: MXKMDMQXQUVVIK-IGBINKRCSA-N
• XLogP: 5.56
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 86726170) is tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is COCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(C)(C)C)C2=O)cs1.

What is the InChIKey of tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is MXKMDMQXQUVVIK-IGBINKRCSA-N. The full InChI is InChI=1S/C38H53N5O6S/c1-37(2,3)33(43-19-18-42(36(43)47)23-29-25-50-32(39-29)24-48-7)34(45)41-30(21-27-16-12-9-13-17-27)31(44)22-28(20-26-14-10-8-11-15-26)40-35(46)49-38(4,5)6/h8-17,25,28,30-31,33,44H,18-24H2,1-7H3,(H,40,46)(H,41,45)/t28-,30-,31-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 707.94 g/mol, XLogP of 5.56, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 86726170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).