oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H46ClN5O8 — CID 123851378

About oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123851378) has the molecular formula C34H46ClN5O8 and a molecular weight of 688.22 g/mol. Its IUPAC name is oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123851378
• Molecular Formula: C34H46ClN5O8
• Molecular Weight: 688.22 g/mol
• Exact Mass: 687.30
• IUPAC Name: oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H46ClN5O8/c1-5-8-24(27(41)30(43)36-22-12-13-22)37-29(42)26-17-34(16-25(39-48-34)20-9-6-10-21(35)15-20)19-40(26)31(44)28(33(2,3)4)38-32(45)47-23-11-7-14-46-18-23/h6,9-10,15-16,22-24,26,28,39H,5,7-8,11-14,17-19H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)/t23?,24-,26-,28+,34+/m0/s1
• InChIKey: JHEDPDXVIFLWCM-NYMVJUPJSA-N
• XLogP: 3.01
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.22
LogP ≤ 5	3.01
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 oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123851378) is oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCOC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JHEDPDXVIFLWCM-NYMVJUPJSA-N. The full InChI is InChI=1S/C34H46ClN5O8/c1-5-8-24(27(41)30(43)36-22-12-13-22)37-29(42)26-17-34(16-25(39-48-34)20-9-6-10-21(35)15-20)19-40(26)31(44)28(33(2,3)4)38-32(45)47-23-11-7-14-46-18-23/h6,9-10,15-16,22-24,26,28,39H,5,7-8,11-14,17-19H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)/t23?,24-,26-,28+,34+/m0/s1.

What are the key properties of oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 688.22 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-3-yl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123851378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).