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

C30H43N5O8S2 — CID 91463741

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

[4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol (PubChem CID 91463741) has the molecular formula C30H43N5O8S2 and a molecular weight of 665.83 g/mol. Its IUPAC name is [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol.

Molecular Properties

• Compound Name: [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol
• PubChem CID: 91463741
• Molecular Formula: C30H43N5O8S2
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.26
• IUPAC Name: [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCNCC2)cc1)NC(=O)C1N(S(=O)(=O)c2cccnc2)CSC1(C)C.CO
• InChI: InChI=1S/C29H39N5O7S2.CH4O/c1-28(2,3)41-26(36)23(17-20-8-10-21(11-9-20)40-27(37)33-15-13-30-14-16-33)32-25(35)24-29(4,5)42-19-34(24)43(38,39)22-7-6-12-31-18-22;1-2/h6-12,18,23-24,30H,13-17,19H2,1-5H3,(H,32,35);2H,1H3/t23-,24?;/m0./s1
• InChIKey: QSBRDIBZIHQADJ-APOTVMFESA-N
• XLogP: 2.01
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol (CID 91463741) is [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol.

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

The canonical SMILES for [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol is CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCNCC2)cc1)NC(=O)C1N(S(=O)(=O)c2cccnc2)CSC1(C)C.CO.

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

The InChIKey is QSBRDIBZIHQADJ-APOTVMFESA-N. The full InChI is InChI=1S/C29H39N5O7S2.CH4O/c1-28(2,3)41-26(36)23(17-20-8-10-21(11-9-20)40-27(37)33-15-13-30-14-16-33)32-25(35)24-29(4,5)42-19-34(24)43(38,39)22-7-6-12-31-18-22;1-2/h6-12,18,23-24,30H,13-17,19H2,1-5H3,(H,32,35);2H,1H3/t23-,24?;/m0./s1.

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

[4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol has a molecular weight of 665.83 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol is sourced from PubChem (CID 91463741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).