methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C34H36N4O6S3 — CID 71523202

About methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71523202) has the molecular formula C34H36N4O6S3 and a molecular weight of 692.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 71523202
• Molecular Formula: C34H36N4O6S3
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.18
• IUPAC Name: methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NCc1ccc([C@H](CO)N(C(C)C)S(=O)(=O)c2ccc3scnc3c2)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H36N4O6S3/c1-22(2)38(47(42,43)26-15-17-29-27(18-26)36-21-45-29)28(20-39)30-16-14-25(46-30)19-35-33(40)32(37-34(41)44-3)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-18,21-22,28,31-32,39H,19-20H2,1-3H3,(H,35,40)(H,37,41)/t28-,32-/m0/s1
• InChIKey: UBVIJZKSIPJKLW-IUDBTDONSA-N
• XLogP: 5.66
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71523202) is methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCc1ccc([C@H](CO)N(C(C)C)S(=O)(=O)c2ccc3scnc3c2)s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is UBVIJZKSIPJKLW-IUDBTDONSA-N. The full InChI is InChI=1S/C34H36N4O6S3/c1-22(2)38(47(42,43)26-15-17-29-27(18-26)36-21-45-29)28(20-39)30-16-14-25(46-30)19-35-33(40)32(37-34(41)44-3)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-18,21-22,28,31-32,39H,19-20H2,1-3H3,(H,35,40)(H,37,41)/t28-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 692.89 g/mol, XLogP of 5.66, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71523202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).