tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate

C48H59F6N7O7S — CID 170759047

About tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate

tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate (PubChem CID 170759047) has the molecular formula C48H59F6N7O7S and a molecular weight of 992.10 g/mol. Its IUPAC name is tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 170759047
• Molecular Formula: C48H59F6N7O7S
• Molecular Weight: 992.10 g/mol
• Exact Mass: 991.41
• IUPAC Name: tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate
• SMILES: C[C@@H](OCC1(C(=O)OC(C)(C)C)CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
• InChI: InChI=1S/C48H59F6N7O7S/c1-30(67-29-44(14-6-5-7-15-44)42(66)68-43(2,3)4)36(40(64)58-19-12-32(13-20-58)38-55-18-21-69-38)57-37(62)35-25-59(26-45(35)27-60(28-45)41(65)46(16-17-46)48(52,53)54)39(63)33-22-56-61(24-33)23-31-8-10-34(11-9-31)47(49,50)51/h8-11,18,21-22,24,30,32,35-36H,5-7,12-17,19-20,23,25-29H2,1-4H3,(H,57,62)/t30-,35+,36+/m1/s1
• InChIKey: IFUZYQQECVVBSF-ANOWNATGSA-N
• XLogP: 7.24
• TPSA: 156.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.10
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate (CID 170759047) is tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate is C[C@@H](OCC1(C(=O)OC(C)(C)C)CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1.

What is the InChIKey of tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate?

The InChIKey is IFUZYQQECVVBSF-ANOWNATGSA-N. The full InChI is InChI=1S/C48H59F6N7O7S/c1-30(67-29-44(14-6-5-7-15-44)42(66)68-43(2,3)4)36(40(64)58-19-12-32(13-20-58)38-55-18-21-69-38)57-37(62)35-25-59(26-45(35)27-60(28-45)41(65)46(16-17-46)48(52,53)54)39(63)33-22-56-61(24-33)23-31-8-10-34(11-9-31)47(49,50)51/h8-11,18,21-22,24,30,32,35-36H,5-7,12-17,19-20,23,25-29H2,1-4H3,(H,57,62)/t30-,35+,36+/m1/s1.

What are the key properties of tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate?

tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 992.10 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170759047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).