[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H44F3N5O9 — CID 123291416

About [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123291416) has the molecular formula C34H44F3N5O9 and a molecular weight of 723.75 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123291416
• Molecular Formula: C34H44F3N5O9
• Molecular Weight: 723.75 g/mol
• Exact Mass: 723.31
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(OC(F)(F)F)cc3)NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H44F3N5O9/c1-5-6-23(26(43)29(45)38-20-9-10-20)39-28(44)25-16-33(15-24(41-51-33)19-7-11-21(12-8-19)50-34(35,36)37)18-42(25)30(46)27(32(2,3)4)40-31(47)49-22-13-14-48-17-22/h7-8,11-12,15,20,22-23,25,27,41H,5-6,9-10,13-14,16-18H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t22-,23-,25-,27+,33+/m0/s1
• InChIKey: OIFFDBXSCMQOGR-IEXLPZPGSA-N
• XLogP: 2.86
• TPSA: 173.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.75
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123291416) is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(OC(F)(F)F)cc3)NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OIFFDBXSCMQOGR-IEXLPZPGSA-N. The full InChI is InChI=1S/C34H44F3N5O9/c1-5-6-23(26(43)29(45)38-20-9-10-20)39-28(44)25-16-33(15-24(41-51-33)19-7-11-21(12-8-19)50-34(35,36)37)18-42(25)30(46)27(32(2,3)4)40-31(47)49-22-13-14-48-17-22/h7-8,11-12,15,20,22-23,25,27,41H,5-6,9-10,13-14,16-18H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t22-,23-,25-,27+,33+/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 723.75 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123291416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).