tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate

C39H53N7O7S — CID 126619747

About tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 126619747) has the molecular formula C39H53N7O7S and a molecular weight of 763.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 126619747
• Molecular Formula: C39H53N7O7S
• Molecular Weight: 763.96 g/mol
• Exact Mass: 763.37
• IUPAC Name: tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C39H53N7O7S/c1-24(26-9-11-27(12-10-26)33-25(2)41-23-54-33)42-35(49)30-19-28(47)21-46(30)36(50)34(38(3,4)5)43-32(48)22-52-29-13-14-40-31(20-29)44-15-17-45(18-16-44)37(51)53-39(6,7)8/h9-14,20,23-24,28,30,34,47H,15-19,21-22H2,1-8H3,(H,42,49)(H,43,48)/t24-,28+,30-,34+/m0/s1
• InChIKey: AJPBBGKRFDKQHY-NZBMRYAKSA-N
• XLogP: 4.32
• TPSA: 166.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.96
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate (CID 126619747) is tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is AJPBBGKRFDKQHY-NZBMRYAKSA-N. The full InChI is InChI=1S/C39H53N7O7S/c1-24(26-9-11-27(12-10-26)33-25(2)41-23-54-33)42-35(49)30-19-28(47)21-46(30)36(50)34(38(3,4)5)43-32(48)22-52-29-13-14-40-31(20-29)44-15-17-45(18-16-44)37(51)53-39(6,7)8/h9-14,20,23-24,28,30,34,47H,15-19,21-22H2,1-8H3,(H,42,49)(H,43,48)/t24-,28+,30-,34+/m0/s1.

What are the key properties of tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 763.96 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 126619747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).