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

C29H38N4O7 — CID 123751811

About [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-ethylphenyl)-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-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate (PubChem CID 123751811) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-ethylphenyl)-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-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
• PubChem CID: 123751811
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc(CC)cc3)NO2)CN1C(=O)O[C@H]1CCOC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C29H38N4O7/c1-3-5-22(25(34)27(36)30-20-10-11-20)31-26(35)24-15-29(17-33(24)28(37)39-21-12-13-38-16-21)14-23(32-40-29)19-8-6-18(4-2)7-9-19/h6-9,14,20-22,24,32H,3-5,10-13,15-17H2,1-2H3,(H,30,36)(H,31,35)/t21-,22-,24-,29+/m0/s1
• InChIKey: HUBAEPNQSCNETI-XAHKSEGSSA-N
• XLogP: 2.00
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
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 [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-ethylphenyl)-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-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate (CID 123751811) is [(3S)-oxolan-3-yl] (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-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(CC)cc3)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-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate?

The InChIKey is HUBAEPNQSCNETI-XAHKSEGSSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-3-5-22(25(34)27(36)30-20-10-11-20)31-26(35)24-15-29(17-33(24)28(37)39-21-12-13-38-16-21)14-23(32-40-29)19-8-6-18(4-2)7-9-19/h6-9,14,20-22,24,32H,3-5,10-13,15-17H2,1-2H3,(H,30,36)(H,31,35)/t21-,22-,24-,29+/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-ethylphenyl)-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-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 2.00, 10 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-ethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate is sourced from PubChem (CID 123751811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).