[4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate

C29H39N5O7S2 — CID 10394284

About [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate

[4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 10394284) has the molecular formula C29H39N5O7S2 and a molecular weight of 633.79 g/mol. Its IUPAC name is [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 10394284
• Molecular Formula: C29H39N5O7S2
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.23
• IUPAC Name: [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate
• SMILES: CC(C)OC(=O)[C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)NC(=O)[C@@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
• InChI: InChI=1S/C29H39N5O7S2/c1-20(2)40-27(36)24(17-21-8-10-22(11-9-21)41-28(37)33-15-13-32(5)14-16-33)31-26(35)25-29(3,4)42-19-34(25)43(38,39)23-7-6-12-30-18-23/h6-12,18,20,24-25H,13-17,19H2,1-5H3,(H,31,35)/t24-,25+/m1/s1
• InChIKey: GHHPEHSGSMJWGH-RPBOFIJWSA-N
• XLogP: 2.35
• TPSA: 138.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate (CID 10394284) is [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate is CC(C)OC(=O)[C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)NC(=O)[C@@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.

What is the InChIKey of [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate?

The InChIKey is GHHPEHSGSMJWGH-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H39N5O7S2/c1-20(2)40-27(36)24(17-21-8-10-22(11-9-21)41-28(37)33-15-13-32(5)14-16-33)31-26(35)25-29(3,4)42-19-34(25)43(38,39)23-7-6-12-30-18-23/h6-12,18,20,24-25H,13-17,19H2,1-5H3,(H,31,35)/t24-,25+/m1/s1.

What are the key properties of [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate?

[4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 10394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).