[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate

C45H52N10O8S — CID 162648314

About [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate

[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 162648314) has the molecular formula C45H52N10O8S and a molecular weight of 893.04 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 162648314
• Molecular Formula: C45H52N10O8S
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.37
• IUPAC Name: [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
• SMILES: COc1cc(N2CCN(C(=O)OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
• InChI: InChI=1S/C45H52N10O8S/c1-27-39(64-26-47-27)29-11-9-28(10-12-29)23-46-42(59)36-22-31(56)24-55(36)43(60)40(45(2,3)4)51-38(57)25-63-44(61)54-19-17-53(18-20-54)30-13-14-34(37(21-30)62-5)50-41(58)35-8-6-7-32(49-35)33-15-16-48-52-33/h6-16,21,26,31,36,40,56H,17-20,22-25H2,1-5H3,(H,46,59)(H,48,52)(H,50,58)(H,51,57)/t31-,36+,40-/m1/s1
• InChIKey: GGEHXEZNDKXJIX-OXGRJUKFSA-N
• XLogP: 4.23
• TPSA: 224.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 162648314) is [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1.

What is the InChIKey of [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is GGEHXEZNDKXJIX-OXGRJUKFSA-N. The full InChI is InChI=1S/C45H52N10O8S/c1-27-39(64-26-47-27)29-11-9-28(10-12-29)23-46-42(59)36-22-31(56)24-55(36)43(60)40(45(2,3)4)51-38(57)25-63-44(61)54-19-17-53(18-20-54)30-13-14-34(37(21-30)62-5)50-41(58)35-8-6-7-32(49-35)33-15-16-48-52-33/h6-16,21,26,31,36,40,56H,17-20,22-25H2,1-5H3,(H,46,59)(H,48,52)(H,50,58)(H,51,57)/t31-,36+,40-/m1/s1.

What are the key properties of [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?

[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 893.04 g/mol, XLogP of 4.23, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 4-[3-methoxy-4-[[6-(1H-pyrazol-5-yl)pyridine-2-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162648314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).