methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H39N5O6S3 — CID 56967395

About methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 56967395) has the molecular formula C36H39N5O6S3 and a molecular weight of 733.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 56967395
• Molecular Formula: C36H39N5O6S3
• Molecular Weight: 733.94 g/mol
• Exact Mass: 733.21
• IUPAC Name: methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1cnccc1SC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H39N5O6S3/c1-24(2)20-41(50(45,46)28-14-15-29-32(18-28)49-23-38-29)27(21-42)22-48-31-16-17-37-19-30(31)39-35(43)34(40-36(44)47-3)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-19,23-24,27,33-34,42H,20-22H2,1-3H3,(H,39,43)(H,40,44)/t27-,34+/m1/s1
• InChIKey: FESTWMGOMPRXCH-YJNPBZNESA-N
• XLogP: 5.99
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.94
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 56967395) is methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cnccc1SC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is FESTWMGOMPRXCH-YJNPBZNESA-N. The full InChI is InChI=1S/C36H39N5O6S3/c1-24(2)20-41(50(45,46)28-14-15-29-32(18-28)49-23-38-29)27(21-42)22-48-31-16-17-37-19-30(31)39-35(43)34(40-36(44)47-3)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-19,23-24,27,33-34,42H,20-22H2,1-3H3,(H,39,43)(H,40,44)/t27-,34+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 733.94 g/mol, XLogP of 5.99, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 56967395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).