(1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide

C30H35F3N6O5S — CID 170122795

About (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide

(1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide (PubChem CID 170122795) has the molecular formula C30H35F3N6O5S and a molecular weight of 648.71 g/mol. Its IUPAC name is (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
• PubChem CID: 170122795
• Molecular Formula: C30H35F3N6O5S
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.23
• IUPAC Name: (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H]2C[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3cccnc3s1)C1(CC1)C2
• InChI: InChI=1S/C30H35F3N6O5S/c1-28(2,3)21(38-27(44)30(31,32)33)26(43)39-15-12-16(29(13-15)7-8-29)19(39)23(42)36-18(11-14-6-10-34-22(14)41)20(40)25-37-17-5-4-9-35-24(17)45-25/h4-5,9,14-16,18-19,21H,6-8,10-13H2,1-3H3,(H,34,41)(H,36,42)(H,38,44)/t14-,15-,16-,18-,19-,21+/m0/s1
• InChIKey: UULXKKMJSQIHJC-VVWMOPMMSA-N
• XLogP: 2.75
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?

The IUPAC name of (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide (CID 170122795) is (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H]2C[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3cccnc3s1)C1(CC1)C2.

What is the InChIKey of (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?

The InChIKey is UULXKKMJSQIHJC-VVWMOPMMSA-N. The full InChI is InChI=1S/C30H35F3N6O5S/c1-28(2,3)21(38-27(44)30(31,32)33)26(43)39-15-12-16(29(13-15)7-8-29)19(39)23(42)36-18(11-14-6-10-34-22(14)41)20(40)25-37-17-5-4-9-35-24(17)45-25/h4-5,9,14-16,18-19,21H,6-8,10-13H2,1-3H3,(H,34,41)(H,36,42)(H,38,44)/t14-,15-,16-,18-,19-,21+/m0/s1.

What are the key properties of (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?

(1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide has a molecular weight of 648.71 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 170122795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).