[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C62H84N10O20 — CID 158558235

About [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158558235) has the molecular formula C62H84N10O20 and a molecular weight of 1289.40 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-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: [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158558235
• Molecular Formula: C62H84N10O20
• Molecular Weight: 1289.40 g/mol
• Exact Mass: 1288.59
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(N)=O.CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(O)C(N)=O
• InChI: InChI=1S/C31H43N5O10.C31H41N5O10/c2*1-5-6-19(24(37)26(32)38)33-27(39)21-13-31(12-20(35-46-31)17-7-8-22-23(11-17)44-16-43-22)15-36(21)28(40)25(30(2,3)4)34-29(41)45-18-9-10-42-14-18/h7-8,11,18-19,21,24-25,37H,5-6,9-10,12-16H2,1-4H3,(H2,32,38)(H,33,39)(H,34,41);7-8,11,18-19,21,25H,5-6,9-10,12-16H2,1-4H3,(H2,32,38)(H,33,39)(H,34,41)/t18-,19-,21-,24?,25+,31+;18-,19-,21-,25+,31+/m00/s1
• InChIKey: HQODINGJUYFSSW-LJEBEWMKSA-N
• XLogP: 2.09
• TPSA: 397.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.40
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-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 [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158558235) is [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-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 [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-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 [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)C(N)=O.CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(O)C(N)=O.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HQODINGJUYFSSW-LJEBEWMKSA-N. The full InChI is InChI=1S/C31H43N5O10.C31H41N5O10/c2*1-5-6-19(24(37)26(32)38)33-27(39)21-13-31(12-20(35-46-31)17-7-8-22-23(11-17)44-16-43-22)15-36(21)28(40)25(30(2,3)4)34-29(41)45-18-9-10-42-14-18/h7-8,11,18-19,21,24-25,37H,5-6,9-10,12-16H2,1-4H3,(H2,32,38)(H,33,39)(H,34,41);7-8,11,18-19,21,25H,5-6,9-10,12-16H2,1-4H3,(H2,32,38)(H,33,39)(H,34,41)/t18-,19-,21-,24?,25+,31+;18-,19-,21-,25+,31+/m00/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-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 1289.40 g/mol, XLogP of 2.09, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[(5S,8S)-8-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-(1,3-benzodioxol-5-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 158558235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).