ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate

C36H44N6O8S2 — CID 123864570

IUPACethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CC(CCOC(=O)NC(=O)C2CCSC2NC(=O)c2ccc3c(c2)CCCC3)SC1NC(=O)C1NNc2cc(C)ccc21
InChIInChI=1S/C36H44N6O8S2/c1-3-49-35(47)40-31(45)26-18-23(52-34(26)38-32(46)28-24-11-8-19(2)16-27(24)41-42-28)12-14-50-36(48)39-30(44)25-13-15-51-33(25)37-29(43)22-10-9-20-6-4-5-7-21(20)17-22/h8-11,16-17,23,25-26,28,33-34,41-42H,3-7,12-15,18H2,1-2H3,(H,37,43)(H,38,46)(H,39,44,48)(H,40,45,47)
InChIKeyQIPNKCKPBABZGJ-UHFFFAOYSA-N
MW752.92 g/mol
LogP3.83
Rot. Bonds10

About ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate

ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate (PubChem CID 123864570) has the molecular formula C36H44N6O8S2 and a molecular weight of 752.92 g/mol. Its IUPAC name is ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
PubChem CID123864570
Molecular FormulaC36H44N6O8S2
Molecular Weight752.92 g/mol
Exact Mass752.27
IUPAC Nameethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CC(CCOC(=O)NC(=O)C2CCSC2NC(=O)c2ccc3c(c2)CCCC3)SC1NC(=O)C1NNc2cc(C)ccc21
InChIInChI=1S/C36H44N6O8S2/c1-3-49-35(47)40-31(45)26-18-23(52-34(26)38-32(46)28-24-11-8-19(2)16-27(24)41-42-28)12-14-50-36(48)39-30(44)25-13-15-51-33(25)37-29(43)22-10-9-20-6-4-5-7-21(20)17-22/h8-11,16-17,23,25-26,28,33-34,41-42H,3-7,12-15,18H2,1-2H3,(H,37,43)(H,38,46)(H,39,44,48)(H,40,45,47)
InChIKeyQIPNKCKPBABZGJ-UHFFFAOYSA-N
XLogP3.83
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate with MolForge

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Related Compounds

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
ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123393841
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
propan-2-yl N-[2-(1,2,3,4-tetrahydroquinoxaline-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123376492
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
N-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95903042
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate (CID 123864570) is ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CC(CCOC(=O)NC(=O)C2CCSC2NC(=O)c2ccc3c(c2)CCCC3)SC1NC(=O)C1NNc2cc(C)ccc21.
What is the InChIKey of ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
The InChIKey is QIPNKCKPBABZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O8S2/c1-3-49-35(47)40-31(45)26-18-23(52-34(26)38-32(46)28-24-11-8-19(2)16-27(24)41-42-28)12-14-50-36(48)39-30(44)25-13-15-51-33(25)37-29(43)22-10-9-20-6-4-5-7-21(20)17-22/h8-11,16-17,23,25-26,28,33-34,41-42H,3-7,12-15,18H2,1-2H3,(H,37,43)(H,38,46)(H,39,44,48)(H,40,45,47).
What are the key properties of ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate has a molecular weight of 752.92 g/mol, XLogP of 3.83, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123864570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).