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

C36H49N5O9 — CID 58331852

IUPAC[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc(C(=O)CC)cc3)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H49N5O9/c1-6-8-25(29(43)32(45)37-23-13-14-23)38-31(44)27-18-36(17-26(40-50-36)21-9-11-22(12-10-21)28(42)7-2)20-41(27)33(46)30(35(3,4)5)39-34(47)49-24-15-16-48-19-24/h9-12,23-25,27,30H,6-8,13-20H2,1-5H3,(H,37,45)(H,38,44)(H,39,47)/t24-,25-,27-,30+,36+/m0/s1
InChIKeyNQVGVHHYHHFFDX-CFUJOTNLSA-N
MW695.81 g/mol
LogP2.81
Rot. Bonds13

About [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58331852) has the molecular formula C36H49N5O9 and a molecular weight of 695.81 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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58331852
Molecular FormulaC36H49N5O9
Molecular Weight695.81 g/mol
Exact Mass695.35
IUPAC Name[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc(C(=O)CC)cc3)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H49N5O9/c1-6-8-25(29(43)32(45)37-23-13-14-23)38-31(44)27-18-36(17-26(40-50-36)21-9-11-22(12-10-21)28(42)7-2)20-41(27)33(46)30(35(3,4)5)39-34(47)49-24-15-16-48-19-24/h9-12,23-25,27,30H,6-8,13-20H2,1-5H3,(H,37,45)(H,38,44)(H,39,47)/t24-,25-,27-,30+,36+/m0/s1
InChIKeyNQVGVHHYHHFFDX-CFUJOTNLSA-N
XLogP2.81
TPSA181.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.81
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58331852) is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc(C(=O)CC)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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NQVGVHHYHHFFDX-CFUJOTNLSA-N. The full InChI is InChI=1S/C36H49N5O9/c1-6-8-25(29(43)32(45)37-23-13-14-23)38-31(44)27-18-36(17-26(40-50-36)21-9-11-22(12-10-21)28(42)7-2)20-41(27)33(46)30(35(3,4)5)39-34(47)49-24-15-16-48-19-24/h9-12,23-25,27,30H,6-8,13-20H2,1-5H3,(H,37,45)(H,38,44)(H,39,47)/t24-,25-,27-,30+,36+/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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 695.81 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 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-propanoylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58331852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).