methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H41F3N4O6S3 — CID 86573770

About methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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-[1,3-benzothiazol-6-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 86573770) has the molecular formula C38H41F3N4O6S3 and a molecular weight of 802.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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-[1,3-benzothiazol-6-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: 86573770
• Molecular Formula: C38H41F3N4O6S3
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.21
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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)c2ccc3ncsc3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H41F3N4O6S3/c1-37(2,3)19-20-45(54(49,50)26-15-16-27-31(21-26)52-23-42-27)28(22-46)29-17-18-30(53-29)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/m1/s1
• InChIKey: LXSQBSDEEUDOEY-WEQWWUEYSA-N
• XLogP: 7.79
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86573770) is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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-[1,3-benzothiazol-6-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-[1,3-benzothiazol-6-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)c2ccc3ncsc3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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 LXSQBSDEEUDOEY-WEQWWUEYSA-N. The full InChI is InChI=1S/C38H41F3N4O6S3/c1-37(2,3)19-20-45(54(49,50)26-15-16-27-31(21-26)52-23-42-27)28(22-46)29-17-18-30(53-29)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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-[1,3-benzothiazol-6-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 802.96 g/mol, XLogP of 7.79, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-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 86573770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).