methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H42F3N5O6S2 — CID 71523518

About methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71523518) has the molecular formula C38H42F3N5O6S2 and a molecular weight of 785.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 71523518
• Molecular Formula: C38H42F3N5O6S2
• Molecular Weight: 785.91 g/mol
• Exact Mass: 785.25
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3nc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H42F3N5O6S2/c1-37(2,3)19-20-46(54(50,51)26-15-16-27-28(21-26)43-23-42-27)29(22-47)30-17-18-31(53-30)34(38(39,40)41)45-35(48)33(44-36(49)52-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,29,32-34,47H,19-20,22H2,1-4H3,(H,42,43)(H,44,49)(H,45,48)/t29-,33+,34-/m1/s1
• InChIKey: YDELRDGKLMITAW-IUXHJFJISA-N
• XLogP: 7.06
• TPSA: 153.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.91
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71523518) is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3nc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is YDELRDGKLMITAW-IUXHJFJISA-N. The full InChI is InChI=1S/C38H42F3N5O6S2/c1-37(2,3)19-20-46(54(50,51)26-15-16-27-28(21-26)43-23-42-27)29(22-47)30-17-18-31(53-30)34(38(39,40)41)45-35(48)33(44-36(49)52-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,29,32-34,47H,19-20,22H2,1-4H3,(H,42,43)(H,44,49)(H,45,48)/t29-,33+,34-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 785.91 g/mol, XLogP of 7.06, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).