2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide

C31H46F3N5O5 — CID 167481560

About 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide

2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide (PubChem CID 167481560) has the molecular formula C31H46F3N5O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide
• PubChem CID: 167481560
• Molecular Formula: C31H46F3N5O5
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.35
• IUPAC Name: 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide
• SMILES: CC(NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(N)=O)CC3(CC(C)(C)NC3=O)C1)C2(C)C)[C@@H](C)OC1(C2CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C31H46F3N5O5/c1-15(44-30(9-10-30)17-7-8-17)20(36-16(2)31(32,33)34)23(41)39-11-18-19(27(18,5)6)21(39)22(40)37-29(24(35)42)13-28(14-29)12-26(3,4)38-25(28)43/h15-21,36H,7-14H2,1-6H3,(H2,35,42)(H,37,40)(H,38,43)/t15-,16?,18+,19+,20?,21+,28?,29?/m1/s1
• InChIKey: FGQJDHVXGKSCSZ-OCNOWSCYSA-N
• XLogP: 2.15
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide?

The IUPAC name of 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide (CID 167481560) is 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide.

What is the SMILES notation for 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide?

The canonical SMILES for 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide is CC(NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(N)=O)CC3(CC(C)(C)NC3=O)C1)C2(C)C)[C@@H](C)OC1(C2CC2)CC1)C(F)(F)F.

What is the InChIKey of 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide?

The InChIKey is FGQJDHVXGKSCSZ-OCNOWSCYSA-N. The full InChI is InChI=1S/C31H46F3N5O5/c1-15(44-30(9-10-30)17-7-8-17)20(36-16(2)31(32,33)34)23(41)39-11-18-19(27(18,5)6)21(39)22(40)37-29(24(35)42)13-28(14-29)12-26(3,4)38-25(28)43/h15-21,36H,7-14H2,1-6H3,(H2,35,42)(H,37,40)(H,38,43)/t15-,16?,18+,19+,20?,21+,28?,29?/m1/s1.

What are the key properties of 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide?

2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide has a molecular weight of 625.73 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S,5S)-3-[(3R)-3-(1-cyclopropylcyclopropyl)oxy-2-(1,1,1-trifluoropropan-2-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-7,7-dimethyl-5-oxo-6-azaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 167481560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).