[4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate

C38H44N6O9S2 — CID 142982364

About [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate

[4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate (PubChem CID 142982364) has the molecular formula C38H44N6O9S2 and a molecular weight of 792.94 g/mol. Its IUPAC name is [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate
• PubChem CID: 142982364
• Molecular Formula: C38H44N6O9S2
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.26
• IUPAC Name: [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H](CCc1ccc(OC(=O)N2CCN(C(=O)c3ccc(N=C=O)cc3)CC2)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
• InChI: InChI=1S/C38H44N6O9S2/c1-37(2,3)53-35(48)31(41-33(46)32-38(4,5)54-25-44(32)55(50,51)30-7-6-18-39-23-30)17-10-26-8-15-29(16-9-26)52-36(49)43-21-19-42(20-22-43)34(47)27-11-13-28(14-12-27)40-24-45/h6-9,11-16,18,23,31-32H,10,17,19-22,25H2,1-5H3,(H,41,46)/t31-,32+/m0/s1
• InChIKey: IBBCRTFKVSSMDO-AJQTZOPKSA-N
• XLogP: 4.31
• TPSA: 184.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate (CID 142982364) is [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)[C@H](CCc1ccc(OC(=O)N2CCN(C(=O)c3ccc(N=C=O)cc3)CC2)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.

What is the InChIKey of [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate?

The InChIKey is IBBCRTFKVSSMDO-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H44N6O9S2/c1-37(2,3)53-35(48)31(41-33(46)32-38(4,5)54-25-44(32)55(50,51)30-7-6-18-39-23-30)17-10-26-8-15-29(16-9-26)52-36(49)43-21-19-42(20-22-43)34(47)27-11-13-28(14-12-27)40-24-45/h6-9,11-16,18,23,31-32H,10,17,19-22,25H2,1-5H3,(H,41,46)/t31-,32+/m0/s1.

What are the key properties of [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate?

[4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate has a molecular weight of 792.94 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 4-(4-isocyanatobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 142982364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).