bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate

C47H53Cl4NO10 — CID 88517738

IUPACbis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate
SMILESC[C@@]1(C2CCCC2)Cc2cc(O[C@H]3CC[C@H](C(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)[C@H]4CC[C@H](Oc5cc6c(c(Cl)c5Cl)C(=O)[C@](C)(C5CCCC5)C6)C4)C3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C47H53Cl4NO10/c1-46(27-7-3-4-8-27)21-25-19-32(37(48)39(50)35(25)41(46)54)59-29-13-11-23(17-29)43(56)61-34(53)16-15-31(52)45(58)62-44(57)24-12-14-30(18-24)60-33-20-26-22-47(2,28-9-5-6-10-28)42(55)36(26)40(51)38(33)49/h19-20,23-24,27-31H,3-18,21-22,52H2,1-2H3/t23-,24-,29-,30-,31-,46-,47-/m0/s1
InChIKeyBFGBYMUIFBWJOY-WCUKHLOLSA-N
MW933.75 g/mol
LogP10.21
Rot. Bonds12

About bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate

bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate (PubChem CID 88517738) has the molecular formula C47H53Cl4NO10 and a molecular weight of 933.75 g/mol. Its IUPAC name is bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namebis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate
PubChem CID88517738
Molecular FormulaC47H53Cl4NO10
Molecular Weight933.75 g/mol
Exact Mass931.24
IUPAC Namebis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate
SMILESC[C@@]1(C2CCCC2)Cc2cc(O[C@H]3CC[C@H](C(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)[C@H]4CC[C@H](Oc5cc6c(c(Cl)c5Cl)C(=O)[C@](C)(C5CCCC5)C6)C4)C3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C47H53Cl4NO10/c1-46(27-7-3-4-8-27)21-25-19-32(37(48)39(50)35(25)41(46)54)59-29-13-11-23(17-29)43(56)61-34(53)16-15-31(52)45(58)62-44(57)24-12-14-30(18-24)60-33-20-26-22-47(2,28-9-5-6-10-28)42(55)36(26)40(51)38(33)49/h19-20,23-24,27-31H,3-18,21-22,52H2,1-2H3/t23-,24-,29-,30-,31-,46-,47-/m0/s1
InChIKeyBFGBYMUIFBWJOY-WCUKHLOLSA-N
XLogP10.21
TPSA165.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.75
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate?
The IUPAC name of bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate (CID 88517738) is bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate.
What is the SMILES notation for bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate?
The canonical SMILES for bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate is C[C@@]1(C2CCCC2)Cc2cc(O[C@H]3CC[C@H](C(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)[C@H]4CC[C@H](Oc5cc6c(c(Cl)c5Cl)C(=O)[C@](C)(C5CCCC5)C6)C4)C3)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate?
The InChIKey is BFGBYMUIFBWJOY-WCUKHLOLSA-N. The full InChI is InChI=1S/C47H53Cl4NO10/c1-46(27-7-3-4-8-27)21-25-19-32(37(48)39(50)35(25)41(46)54)59-29-13-11-23(17-29)43(56)61-34(53)16-15-31(52)45(58)62-44(57)24-12-14-30(18-24)60-33-20-26-22-47(2,28-9-5-6-10-28)42(55)36(26)40(51)38(33)49/h19-20,23-24,27-31H,3-18,21-22,52H2,1-2H3/t23-,24-,29-,30-,31-,46-,47-/m0/s1.
What are the key properties of bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate?
bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate has a molecular weight of 933.75 g/mol, XLogP of 10.21, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,3S)-3-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]cyclopentanecarbonyl] (2S)-2-aminopentanedioate is sourced from PubChem (CID 88517738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).