propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate

C31H36N8O10S2 — CID 123521591

IUPACpropan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CC(CCOC(=O)NC(=O)C2CCSC2NC(=O)c2ccc3c(c2)NON3)SC1NC(=O)c1ccc2c(c1)NON2
InChIInChI=1S/C31H36N8O10S2/c1-14(2)47-31(45)35-27(43)19-13-17(51-29(19)33-25(41)16-4-6-21-23(12-16)39-49-37-21)7-9-46-30(44)34-26(42)18-8-10-50-28(18)32-24(40)15-3-5-20-22(11-15)38-48-36-20/h3-6,11-12,14,17-19,28-29,36-39H,7-10,13H2,1-2H3,(H,32,40)(H,33,41)(H,34,42,44)(H,35,43,45)
InChIKeySLZHITAPMBYMPL-UHFFFAOYSA-N
MW744.81 g/mol
LogP3.05
Rot. Bonds10

About propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate

propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate (PubChem CID 123521591) has the molecular formula C31H36N8O10S2 and a molecular weight of 744.81 g/mol. Its IUPAC name is propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
PubChem CID123521591
Molecular FormulaC31H36N8O10S2
Molecular Weight744.81 g/mol
Exact Mass744.20
IUPAC Namepropan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CC(CCOC(=O)NC(=O)C2CCSC2NC(=O)c2ccc3c(c2)NON3)SC1NC(=O)c1ccc2c(c1)NON2
InChIInChI=1S/C31H36N8O10S2/c1-14(2)47-31(45)35-27(43)19-13-17(51-29(19)33-25(41)16-4-6-21-23(12-16)39-49-37-21)7-9-46-30(44)34-26(42)18-8-10-50-28(18)32-24(40)15-3-5-20-22(11-15)38-48-36-20/h3-6,11-12,14,17-19,28-29,36-39H,7-10,13H2,1-2H3,(H,32,40)(H,33,41)(H,34,42,44)(H,35,43,45)
InChIKeySLZHITAPMBYMPL-UHFFFAOYSA-N
XLogP3.05
TPSA235.58 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 53.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
The IUPAC name of propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate (CID 123521591) is propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate is CC(C)OC(=O)NC(=O)C1CC(CCOC(=O)NC(=O)C2CCSC2NC(=O)c2ccc3c(c2)NON3)SC1NC(=O)c1ccc2c(c1)NON2.
What is the InChIKey of propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
The InChIKey is SLZHITAPMBYMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O10S2/c1-14(2)47-31(45)35-27(43)19-13-17(51-29(19)33-25(41)16-4-6-21-23(12-16)39-49-37-21)7-9-46-30(44)34-26(42)18-8-10-50-28(18)32-24(40)15-3-5-20-22(11-15)38-48-36-20/h3-6,11-12,14,17-19,28-29,36-39H,7-10,13H2,1-2H3,(H,32,40)(H,33,41)(H,34,42,44)(H,35,43,45).
What are the key properties of propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate has a molecular weight of 744.81 g/mol, XLogP of 3.05, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123521591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).