[(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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

C32H45N5O9 — CID 145466534

About [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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 145466534) has the molecular formula C32H45N5O9 and a molecular weight of 643.74 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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: 145466534
• Molecular Formula: C32H45N5O9
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.32
• IUPAC Name: [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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: C=C(N[C@@H](CCC)C(O)C(N)=O)C1C[C@]2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)C(NC(=O)O[C@H]1CCOC1)C(C)(C)C
• InChI: InChI=1S/C32H45N5O9/c1-6-7-21(26(38)28(33)39)34-18(2)23-14-32(13-22(36-46-32)19-8-9-24-25(12-19)44-17-43-24)16-37(23)29(40)27(31(3,4)5)35-30(41)45-20-10-11-42-15-20/h8-9,12,20-21,23,26-27,34,38H,2,6-7,10-11,13-17H2,1,3-5H3,(H2,33,39)(H,35,41)/t20-,21-,23?,26?,27?,32+/m0/s1
• InChIKey: OYSIUMATIYALGQ-IDTRBOQPSA-N
• XLogP: 1.93
• TPSA: 183.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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 145466534) is [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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 C=C(N[C@@H](CCC)C(O)C(N)=O)C1C[C@]2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)C(NC(=O)O[C@H]1CCOC1)C(C)(C)C.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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 OYSIUMATIYALGQ-IDTRBOQPSA-N. The full InChI is InChI=1S/C32H45N5O9/c1-6-7-21(26(38)28(33)39)34-18(2)23-14-32(13-22(36-46-32)19-8-9-24-25(12-19)44-17-43-24)16-37(23)29(40)27(31(3,4)5)35-30(41)45-20-10-11-42-15-20/h8-9,12,20-21,23,26-27,34,38H,2,6-7,10-11,13-17H2,1,3-5H3,(H2,33,39)(H,35,41)/t20-,21-,23?,26?,27?,32+/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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 643.74 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[1-[(5S)-8-[1-[[(3S)-1-amino-2-hydroxy-1-oxohexan-3-yl]amino]ethenyl]-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 145466534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).