3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C42H57N5O6 — CID 121294480

IUPAC3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cc(C(=O)NCC(C)(C)C)cc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C42H57N5O6/c1-27-19-31(39(50)44-25-41(2,3)4)20-36(45-27)47(26-42(5,6)7)40(51)33-12-11-32(52-8)22-35(33)46-17-14-28(15-18-46)24-53-37-21-30(13-16-43-37)34(23-38(48)49)29-9-10-29/h11-13,16,19-22,28-29,34H,9-10,14-15,17-18,23-26H2,1-8H3,(H,44,50)(H,48,49)
InChIKeyORRCLNYOYRPKRQ-UHFFFAOYSA-N
MW727.95 g/mol
LogP7.53
Rot. Bonds14

About 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294480) has the molecular formula C42H57N5O6 and a molecular weight of 727.95 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294480
Molecular FormulaC42H57N5O6
Molecular Weight727.95 g/mol
Exact Mass727.43
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cc(C(=O)NCC(C)(C)C)cc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C42H57N5O6/c1-27-19-31(39(50)44-25-41(2,3)4)20-36(45-27)47(26-42(5,6)7)40(51)33-12-11-32(52-8)22-35(33)46-17-14-28(15-18-46)24-53-37-21-30(13-16-43-37)34(23-38(48)49)29-9-10-29/h11-13,16,19-22,28-29,34H,9-10,14-15,17-18,23-26H2,1-8H3,(H,44,50)(H,48,49)
InChIKeyORRCLNYOYRPKRQ-UHFFFAOYSA-N
XLogP7.53
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Related Compounds

(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294265
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294417
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 90479828
3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294518
3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294362
3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294791
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294639
3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 162569571
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905054
3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 121294644
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methyl-2-(2,2,2-trifluoroethoxy)propyl]-pyridin-2-ylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294617
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294793

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294480) is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2cc(C(=O)NCC(C)(C)C)cc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is ORRCLNYOYRPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O6/c1-27-19-31(39(50)44-25-41(2,3)4)20-36(45-27)47(26-42(5,6)7)40(51)33-12-11-32(52-8)22-35(33)46-17-14-28(15-18-46)24-53-37-21-30(13-16-43-37)34(23-38(48)49)29-9-10-29/h11-13,16,19-22,28-29,34H,9-10,14-15,17-18,23-26H2,1-8H3,(H,44,50)(H,48,49).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 727.95 g/mol, XLogP of 7.53, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).