(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

C35H51N5O8 — CID 123798763

About (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

(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 (PubChem CID 123798763) has the molecular formula C35H51N5O8 and a molecular weight of 669.82 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 123798763
• Molecular Formula: C35H51N5O8
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.37
• IUPAC Name: (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
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(CC)o3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H51N5O8/c1-6-8-24(29(42)32(44)36-22-9-10-22)37-31(43)26-19-35(18-25(39-48-35)27-12-11-23(7-2)47-27)20-40(26)33(45)30(34(3,4)5)38-28(41)17-21-13-15-46-16-14-21/h11-12,18,21-22,24,26,30,39H,6-10,13-17,19-20H2,1-5H3,(H,36,44)(H,37,43)(H,38,41)/t24-,26-,30+,35+/m0/s1
• InChIKey: IMHNBHMHAHWGPM-RZCMJSRUSA-N
• XLogP: 2.54
• TPSA: 168.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(CC)o3)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]-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?

The InChIKey is IMHNBHMHAHWGPM-RZCMJSRUSA-N. The full InChI is InChI=1S/C35H51N5O8/c1-6-8-24(29(42)32(44)36-22-9-10-22)37-31(43)26-19-35(18-25(39-48-35)27-12-11-23(7-2)47-27)20-40(26)33(45)30(34(3,4)5)38-28(41)17-21-13-15-46-16-14-21/h11-12,18,21-22,24,26,30,39H,6-10,13-17,19-20H2,1-5H3,(H,36,44)(H,37,43)(H,38,41)/t24-,26-,30+,35+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 669.82 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 123798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).