(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C36H49N5O8 — CID 25062434

IUPAC(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CC2(CC(C(=O)c3ccccc3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H49N5O8/c1-5-9-25(30(44)33(46)37-24-12-13-24)38-32(45)27-20-36(19-26(40-49-36)29(43)23-10-7-6-8-11-23)21-41(27)34(47)31(35(2,3)4)39-28(42)18-22-14-16-48-17-15-22/h6-8,10-11,22,24-25,27,31H,5,9,12-21H2,1-4H3,(H,37,46)(H,38,45)(H,39,42)/t25-,27-,31+,36?/m0/s1
InChIKeyXGMSHDANMRXQPS-ONASKLSQSA-N
MW679.82 g/mol
LogP2.47
Rot. Bonds13

About (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 25062434) has the molecular formula C36H49N5O8 and a molecular weight of 679.82 g/mol. Its IUPAC name is (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID25062434
Molecular FormulaC36H49N5O8
Molecular Weight679.82 g/mol
Exact Mass679.36
IUPAC Name(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CC2(CC(C(=O)c3ccccc3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H49N5O8/c1-5-9-25(30(44)33(46)37-24-12-13-24)38-32(45)27-20-36(19-26(40-49-36)29(43)23-10-7-6-8-11-23)21-41(27)34(47)31(35(2,3)4)39-28(42)18-22-14-16-48-17-15-22/h6-8,10-11,22,24-25,27,31H,5,9,12-21H2,1-4H3,(H,37,46)(H,38,45)(H,39,42)/t25-,27-,31+,36?/m0/s1
InChIKeyXGMSHDANMRXQPS-ONASKLSQSA-N
XLogP2.47
TPSA172.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.82
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide with MolForge

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Related Compounds

(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58332046
(8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 25062963
(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-(5-ethylfuran-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123798763
(5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331886
(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(3,5-dichlorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123201173
[(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
(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(5-pyridin-2-ylpentanoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331812
(5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331892
(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123750501
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331791
(5S,8S)-N-[(3S)-1-(azetidin-1-yl)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-quinolin-8-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331718
(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 143418679

Frequently Asked Questions

What is the IUPAC name of (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 25062434) is (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2(CC(C(=O)c3ccccc3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is XGMSHDANMRXQPS-ONASKLSQSA-N. The full InChI is InChI=1S/C36H49N5O8/c1-5-9-25(30(44)33(46)37-24-12-13-24)38-32(45)27-20-36(19-26(40-49-36)29(43)23-10-7-6-8-11-23)21-41(27)34(47)31(35(2,3)4)39-28(42)18-22-14-16-48-17-15-22/h6-8,10-11,22,24-25,27,31H,5,9,12-21H2,1-4H3,(H,37,46)(H,38,45)(H,39,42)/t25-,27-,31+,36?/m0/s1.
What are the key properties of (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 679.82 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 25062434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).