(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

C39H52N6O6 — CID 58331718

About (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

(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 (PubChem CID 58331718) has the molecular formula C39H52N6O6 and a molecular weight of 700.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58331718
• Molecular Formula: C39H52N6O6
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.39
• IUPAC Name: (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
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc4cccnc34)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)N1CCC1
• InChI: InChI=1S/C39H52N6O6/c1-5-12-28(33(47)36(49)44-19-11-20-44)41-35(48)30-23-39(22-29(43-51-39)27-17-9-15-26-16-10-18-40-32(26)27)24-45(30)37(50)34(38(2,3)4)42-31(46)21-25-13-7-6-8-14-25/h9-10,15-18,25,28,30,34H,5-8,11-14,19-24H2,1-4H3,(H,41,48)(H,42,46)/t28-,30-,34+,39+/m0/s1
• InChIKey: MEZIRUBJVASDGZ-TXIFJWEHSA-N
• XLogP: 4.29
• TPSA: 150.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc4cccnc34)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)N1CCC1.

What is the InChIKey of (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?

The InChIKey is MEZIRUBJVASDGZ-TXIFJWEHSA-N. The full InChI is InChI=1S/C39H52N6O6/c1-5-12-28(33(47)36(49)44-19-11-20-44)41-35(48)30-23-39(22-29(43-51-39)27-17-9-15-26-16-10-18-40-32(26)27)24-45(30)37(50)34(38(2,3)4)42-31(46)21-25-13-7-6-8-14-25/h9-10,15-18,25,28,30,34H,5-8,11-14,19-24H2,1-4H3,(H,41,48)(H,42,46)/t28-,30-,34+,39+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 700.88 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58331718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).