2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid

C70H94FN9O10 — CID 87318979

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid
SMILESCC(C)CCOc1nc(N2CCCC(C(C(=O)OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)cn4)C3)C(C(=O)O)[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCc5ccc(F)cc5)n4)C3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C70H94FN9O10/c1-46(2)34-39-88-67-56(65(83)74-54-20-8-4-9-21-54)29-33-60(76-67)80-38-14-17-51(45-80)63(70(87)90-61(81)41-48-15-12-36-78(43-48)58-31-26-49(42-72-58)64(82)73-53-18-6-3-7-19-53)62(69(85)86)50-16-13-37-79(44-50)59-32-30-57(66(84)75-55-22-10-5-11-23-55)68(77-59)89-40-35-47-24-27-52(71)28-25-47/h24-33,42,46,48,50-51,53-55,62-63H,3-23,34-41,43-45H2,1-2H3,(H,73,82)(H,74,83)(H,75,84)(H,85,86)/t48-,50+,51?,62?,63?/m0/s1
InChIKeyJCHMCZGPFXRMQM-TUHNZDMYSA-N
MW1240.57 g/mol
LogP11.07
Rot. Bonds24

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid (PubChem CID 87318979) has the molecular formula C70H94FN9O10 and a molecular weight of 1240.57 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid
PubChem CID87318979
Molecular FormulaC70H94FN9O10
Molecular Weight1240.57 g/mol
Exact Mass1239.71
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid
SMILESCC(C)CCOc1nc(N2CCCC(C(C(=O)OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)cn4)C3)C(C(=O)O)[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCc5ccc(F)cc5)n4)C3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C70H94FN9O10/c1-46(2)34-39-88-67-56(65(83)74-54-20-8-4-9-21-54)29-33-60(76-67)80-38-14-17-51(45-80)63(70(87)90-61(81)41-48-15-12-36-78(43-48)58-31-26-49(42-72-58)64(82)73-53-18-6-3-7-19-53)62(69(85)86)50-16-13-37-79(44-50)59-32-30-57(66(84)75-55-22-10-5-11-23-55)68(77-59)89-40-35-47-24-27-52(71)28-25-47/h24-33,42,46,48,50-51,53-55,62-63H,3-23,34-41,43-45H2,1-2H3,(H,73,82)(H,74,83)(H,75,84)(H,85,86)/t48-,50+,51?,62?,63?/m0/s1
InChIKeyJCHMCZGPFXRMQM-TUHNZDMYSA-N
XLogP11.07
TPSA234.82 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.57
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid (CID 87318979) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid is CC(C)CCOc1nc(N2CCCC(C(C(=O)OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)cn4)C3)C(C(=O)O)[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCc5ccc(F)cc5)n4)C3)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid?
The InChIKey is JCHMCZGPFXRMQM-TUHNZDMYSA-N. The full InChI is InChI=1S/C70H94FN9O10/c1-46(2)34-39-88-67-56(65(83)74-54-20-8-4-9-21-54)29-33-60(76-67)80-38-14-17-51(45-80)63(70(87)90-61(81)41-48-15-12-36-78(43-48)58-31-26-49(42-72-58)64(82)73-53-18-6-3-7-19-53)62(69(85)86)50-16-13-37-79(44-50)59-32-30-57(66(84)75-55-22-10-5-11-23-55)68(77-59)89-40-35-47-24-27-52(71)28-25-47/h24-33,42,46,48,50-51,53-55,62-63H,3-23,34-41,43-45H2,1-2H3,(H,73,82)(H,74,83)(H,75,84)(H,85,86)/t48-,50+,51?,62?,63?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid has a molecular weight of 1240.57 g/mol, XLogP of 11.07, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]-3-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]-4-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 87318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).