methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H30N4O4S3 — CID 145016227

About methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 145016227) has the molecular formula C28H30N4O4S3 and a molecular weight of 582.77 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 145016227
• Molecular Formula: C28H30N4O4S3
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.14
• IUPAC Name: methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=S(=C)(O)Nc1ccc(CC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC)c2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C28H30N4O4S3/c1-36-28(34)31-23(17-19-8-5-4-6-9-19)26(33)29-22(24-18-38-27(30-24)25-10-7-15-37-25)16-20-11-13-21(14-12-20)32-39(2,3)35/h4-15,18,22-23,32,35H,2-3,16-17H2,1H3,(H,29,33)(H,31,34)/t22?,23-/m1/s1
• InChIKey: SGOVDYHPBZSMLC-OZAIVSQSSA-N
• XLogP: 5.71
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 145016227) is methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=S(=C)(O)Nc1ccc(CC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC)c2csc(-c3cccs3)n2)cc1.

What is the InChIKey of methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SGOVDYHPBZSMLC-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H30N4O4S3/c1-36-28(34)31-23(17-19-8-5-4-6-9-19)26(33)29-22(24-18-38-27(30-24)25-10-7-15-37-25)16-20-11-13-21(14-12-20)32-39(2,3)35/h4-15,18,22-23,32,35H,2-3,16-17H2,1H3,(H,29,33)(H,31,34)/t22?,23-/m1/s1.

What are the key properties of methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 582.77 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 145016227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).