2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide

C56H68F2N6O10 — CID 11768286

IUPAC2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
SMILESCOCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCC[C@H](C(=O)N3Cc4cc(C(=O)NCCc5ccc(F)cc5)c(C(=O)N(CCOC)CCOC)cc4C3)C1)C2
InChIInChI=1S/C56H68F2N6O10/c1-71-24-20-61(21-25-72-2)55(69)49-31-43-35-63(33-41(43)29-47(49)51(65)59-18-16-37-8-12-45(57)13-9-37)53(67)39-6-5-7-40(28-39)54(68)64-34-42-30-48(52(66)60-19-17-38-10-14-46(58)15-11-38)50(32-44(42)36-64)56(70)62(22-26-73-3)23-27-74-4/h8-15,29-32,39-40H,5-7,16-28,33-36H2,1-4H3,(H,59,65)(H,60,66)/t39-,40+
InChIKeyNRDYIURIPCGUTN-LQDDJWCHSA-N
MW1023.19 g/mol
LogP5.57
Rot. Bonds24

About 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide

2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide (PubChem CID 11768286) has the molecular formula C56H68F2N6O10 and a molecular weight of 1023.19 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide.

Molecular Properties

Compound Name2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
PubChem CID11768286
Molecular FormulaC56H68F2N6O10
Molecular Weight1023.19 g/mol
Exact Mass1022.50
IUPAC Name2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
SMILESCOCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCC[C@H](C(=O)N3Cc4cc(C(=O)NCCc5ccc(F)cc5)c(C(=O)N(CCOC)CCOC)cc4C3)C1)C2
InChIInChI=1S/C56H68F2N6O10/c1-71-24-20-61(21-25-72-2)55(69)49-31-43-35-63(33-41(43)29-47(49)51(65)59-18-16-37-8-12-45(57)13-9-37)53(67)39-6-5-7-40(28-39)54(68)64-34-42-30-48(52(66)60-19-17-38-10-14-46(58)15-11-38)50(32-44(42)36-64)56(70)62(22-26-73-3)23-27-74-4/h8-15,29-32,39-40H,5-7,16-28,33-36H2,1-4H3,(H,59,65)(H,60,66)/t39-,40+
InChIKeyNRDYIURIPCGUTN-LQDDJWCHSA-N
XLogP5.57
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.19
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide with MolForge

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Related Compounds

2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
CID 10887635
2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
CID 10931143
3-[2-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63790115
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
1-N-[2-(4-fluorophenyl)ethyl]-2-N-(3-methoxypropyl)cyclopropane-1,2-dicarboxamide
CID 109133116
1-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9402857
5-(cyclopentanecarbonyl)-N-[2-(4-fluorophenyl)ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 110248188
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 145434388
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
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CID 109146241

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?
The IUPAC name of 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide (CID 11768286) is 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide.
What is the SMILES notation for 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?
The canonical SMILES for 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide is COCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCC[C@H](C(=O)N3Cc4cc(C(=O)NCCc5ccc(F)cc5)c(C(=O)N(CCOC)CCOC)cc4C3)C1)C2.
What is the InChIKey of 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?
The InChIKey is NRDYIURIPCGUTN-LQDDJWCHSA-N. The full InChI is InChI=1S/C56H68F2N6O10/c1-71-24-20-61(21-25-72-2)55(69)49-31-43-35-63(33-41(43)29-47(49)51(65)59-18-16-37-8-12-45(57)13-9-37)53(67)39-6-5-7-40(28-39)54(68)64-34-42-30-48(52(66)60-19-17-38-10-14-46(58)15-11-38)50(32-44(42)36-64)56(70)62(22-26-73-3)23-27-74-4/h8-15,29-32,39-40H,5-7,16-28,33-36H2,1-4H3,(H,59,65)(H,60,66)/t39-,40+.
What are the key properties of 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?
2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide has a molecular weight of 1023.19 g/mol, XLogP of 5.57, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide is sourced from PubChem (CID 11768286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).