(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

C38H49ClN6O6 — CID 58331812

About (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

(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 (PubChem CID 58331812) has the molecular formula C38H49ClN6O6 and a molecular weight of 721.30 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58331812
• Molecular Formula: C38H49ClN6O6
• Molecular Weight: 721.30 g/mol
• Exact Mass: 720.34
• IUPAC Name: (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
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CCCCc1ccccn1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H49ClN6O6/c1-5-11-28(32(47)35(49)41-27-17-18-27)42-34(48)30-22-38(21-29(44-51-38)24-12-10-13-25(39)20-24)23-45(30)36(50)33(37(2,3)4)43-31(46)16-7-6-14-26-15-8-9-19-40-26/h8-10,12-13,15,19-20,27-28,30,33H,5-7,11,14,16-18,21-23H2,1-4H3,(H,41,49)(H,42,48)(H,43,46)/t28-,30-,33+,38+/m0/s1
• InChIKey: NUPIHLLEWAHOGD-DVTZDLCESA-N
• XLogP: 4.28
• TPSA: 159.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.30
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CCCCc1ccccn1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (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?

The InChIKey is NUPIHLLEWAHOGD-DVTZDLCESA-N. The full InChI is InChI=1S/C38H49ClN6O6/c1-5-11-28(32(47)35(49)41-27-17-18-27)42-34(48)30-22-38(21-29(44-51-38)24-12-10-13-25(39)20-24)23-45(30)36(50)33(37(2,3)4)43-31(46)16-7-6-14-26-15-8-9-19-40-26/h8-10,12-13,15,19-20,27-28,30,33H,5-7,11,14,16-18,21-23H2,1-4H3,(H,41,49)(H,42,48)(H,43,46)/t28-,30-,33+,38+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 721.30 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58331812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).