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

C33H51N5O8 — CID 123629852

About [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123629852) has the molecular formula C33H51N5O8 and a molecular weight of 645.80 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123629852
• Molecular Formula: C33H51N5O8
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.37
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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(C3CCCCC3)NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C33H51N5O8/c1-5-9-23(26(39)29(41)34-21-12-13-21)35-28(40)25-17-33(16-24(37-46-33)20-10-7-6-8-11-20)19-38(25)30(42)27(32(2,3)4)36-31(43)45-22-14-15-44-18-22/h16,20-23,25,27,37H,5-15,17-19H2,1-4H3,(H,34,41)(H,35,40)(H,36,43)/t22-,23-,25-,27+,33+/m0/s1
• InChIKey: GMURAIWJAWFRNV-IEXLPZPGSA-N
• XLogP: 2.39
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123629852) is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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(C3CCCCC3)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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GMURAIWJAWFRNV-IEXLPZPGSA-N. The full InChI is InChI=1S/C33H51N5O8/c1-5-9-23(26(39)29(41)34-21-12-13-21)35-28(40)25-17-33(16-24(37-46-33)20-10-7-6-8-11-20)19-38(25)30(42)27(32(2,3)4)36-31(43)45-22-14-15-44-18-22/h16,20-23,25,27,37H,5-15,17-19H2,1-4H3,(H,34,41)(H,35,40)(H,36,43)/t22-,23-,25-,27+,33+/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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 645.80 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-3-cyclohexyl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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 123629852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).