(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

C35H47Cl2N5O7 — CID 123201173

About (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

(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 (PubChem CID 123201173) has the molecular formula C35H47Cl2N5O7 and a molecular weight of 720.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 123201173
• Molecular Formula: C35H47Cl2N5O7
• Molecular Weight: 720.69 g/mol
• Exact Mass: 719.29
• IUPAC Name: (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
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cc(Cl)cc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H47Cl2N5O7/c1-5-6-25(29(44)32(46)38-24-7-8-24)39-31(45)27-18-35(17-26(41-49-35)21-14-22(36)16-23(37)15-21)19-42(27)33(47)30(34(2,3)4)40-28(43)13-20-9-11-48-12-10-20/h14-17,20,24-25,27,30,41H,5-13,18-19H2,1-4H3,(H,38,46)(H,39,45)(H,40,43)/t25-,27-,30+,35+/m0/s1
• InChIKey: AYTGQKYFXQBATQ-TVGDRKHKSA-N
• XLogP: 3.69
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
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-(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cc(Cl)cc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (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?

The InChIKey is AYTGQKYFXQBATQ-TVGDRKHKSA-N. The full InChI is InChI=1S/C35H47Cl2N5O7/c1-5-6-25(29(44)32(46)38-24-7-8-24)39-31(45)27-18-35(17-26(41-49-35)21-14-22(36)16-23(37)15-21)19-42(27)33(47)30(34(2,3)4)40-28(43)13-20-9-11-48-12-10-20/h14-17,20,24-25,27,30,41H,5-13,18-19H2,1-4H3,(H,38,46)(H,39,45)(H,40,43)/t25-,27-,30+,35+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 720.69 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 123201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).