cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H46N6O7 — CID 163799408

About cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163799408) has the molecular formula C35H46N6O7 and a molecular weight of 662.79 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163799408
• Molecular Formula: C35H46N6O7
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.34
• IUPAC Name: cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)C(=O)[C@H](C=C1CC1)NC(=O)[C@@H]1C[C@]2(CC(N3Cc4ccccc4C3)=NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C
• InChI: InChI=1S/C35H46N6O7/c1-34(2,3)29(38-33(46)47-24-11-7-8-12-24)32(45)41-20-35(17-27(39-48-35)40-18-22-9-5-6-10-23(22)19-40)16-26(41)30(43)37-25(15-21-13-14-21)28(42)31(44)36-4/h5-6,9-10,15,24-26,29H,7-8,11-14,16-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,46)/t25-,26-,29+,35-/m0/s1
• InChIKey: NDRLDMZJKRAYIU-QTGXBLBNSA-N
• XLogP: 2.68
• TPSA: 158.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163799408) is cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)C(=O)[C@H](C=C1CC1)NC(=O)[C@@H]1C[C@]2(CC(N3Cc4ccccc4C3)=NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NDRLDMZJKRAYIU-QTGXBLBNSA-N. The full InChI is InChI=1S/C35H46N6O7/c1-34(2,3)29(38-33(46)47-24-11-7-8-12-24)32(45)41-20-35(17-27(39-48-35)40-18-22-9-5-6-10-23(22)19-40)16-26(41)30(43)37-25(15-21-13-14-21)28(42)31(44)36-4/h5-6,9-10,15,24-26,29H,7-8,11-14,16-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,46)/t25-,26-,29+,35-/m0/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 662.79 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(5S,8S)-8-[[(2S)-1-cyclopropylidene-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(1,3-dihydroisoindol-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163799408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).