[(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate

C28H35FN4O7 — CID 123920684

IUPAC[(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(F)c(C)c3)NO2)CN1C(=O)O[C@H]1CCOC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C28H35FN4O7/c1-3-4-21(24(34)26(36)30-18-6-7-18)31-25(35)23-13-28(15-33(23)27(37)39-19-9-10-38-14-19)12-22(32-40-28)17-5-8-20(29)16(2)11-17/h5,8,11-12,18-19,21,23,32H,3-4,6-7,9-10,13-15H2,1-2H3,(H,30,36)(H,31,35)/t19-,21-,23-,28+/m0/s1
InChIKeySSYCKCIVLAOXDJ-QKORMCTISA-N
MW558.61 g/mol
LogP1.88
Rot. Bonds9

About [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate

[(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate (PubChem CID 123920684) has the molecular formula C28H35FN4O7 and a molecular weight of 558.61 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
PubChem CID123920684
Molecular FormulaC28H35FN4O7
Molecular Weight558.61 g/mol
Exact Mass558.25
IUPAC Name[(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(F)c(C)c3)NO2)CN1C(=O)O[C@H]1CCOC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C28H35FN4O7/c1-3-4-21(24(34)26(36)30-18-6-7-18)31-25(35)23-13-28(15-33(23)27(37)39-19-9-10-38-14-19)12-22(32-40-28)17-5-8-20(29)16(2)11-17/h5,8,11-12,18-19,21,23,32H,3-4,6-7,9-10,13-15H2,1-2H3,(H,30,36)(H,31,35)/t19-,21-,23-,28+/m0/s1
InChIKeySSYCKCIVLAOXDJ-QKORMCTISA-N
XLogP1.88
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate (CID 123920684) is [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(F)c(C)c3)NO2)CN1C(=O)O[C@H]1CCOC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
The InChIKey is SSYCKCIVLAOXDJ-QKORMCTISA-N. The full InChI is InChI=1S/C28H35FN4O7/c1-3-4-21(24(34)26(36)30-18-6-7-18)31-25(35)23-13-28(15-33(23)27(37)39-19-9-10-38-14-19)12-22(32-40-28)17-5-8-20(29)16(2)11-17/h5,8,11-12,18-19,21,23,32H,3-4,6-7,9-10,13-15H2,1-2H3,(H,30,36)(H,31,35)/t19-,21-,23-,28+/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?
[(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate is sourced from PubChem (CID 123920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).