tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate

C39H57N5O6S — CID 178069164

About tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 178069164) has the molecular formula C39H57N5O6S and a molecular weight of 723.98 g/mol. Its IUPAC name is tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 178069164
• Molecular Formula: C39H57N5O6S
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.40
• IUPAC Name: tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C39H57N5O6S/c1-24(27-10-12-28(13-11-27)32-25(2)40-23-51-32)41-34(47)30-19-29(45)20-44(30)35(48)33(37(3,4)5)42-31(46)14-9-26-15-17-39(18-16-26)21-43(22-39)36(49)50-38(6,7)8/h10-13,23-24,26,29-30,33,45H,9,14-22H2,1-8H3,(H,41,47)(H,42,46)/t24-,29+,30-,33+/m0/s1
• InChIKey: AVCKMCHWJOCEPM-MRHIPVCESA-N
• XLogP: 6.00
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate (CID 178069164) is tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate?

The InChIKey is AVCKMCHWJOCEPM-MRHIPVCESA-N. The full InChI is InChI=1S/C39H57N5O6S/c1-24(27-10-12-28(13-11-27)32-25(2)40-23-51-32)41-34(47)30-19-29(45)20-44(30)35(48)33(37(3,4)5)42-31(46)14-9-26-15-17-39(18-16-26)21-43(22-39)36(49)50-38(6,7)8/h10-13,23-24,26,29-30,33,45H,9,14-22H2,1-8H3,(H,41,47)(H,42,46)/t24-,29+,30-,33+/m0/s1.

What are the key properties of tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 723.98 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[[(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]-3-oxopropyl]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 178069164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).