(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

C36H46N4O5 — CID 90479828

IUPAC(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
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H46N4O5/c1-24-7-6-8-32(38-24)40(23-36(2,3)4)35(43)29-12-11-28(44-5)20-31(29)39-17-14-25(15-18-39)22-45-33-19-27(13-16-37-33)30(21-34(41)42)26-9-10-26/h6-8,11-13,16,19-20,25-26,30H,9-10,14-15,17-18,21-23H2,1-5H3,(H,41,42)/t30-/m0/s1
InChIKeyVVRXREQIOCYUKN-PMERELPUSA-N
MW614.79 g/mol
LogP6.75
Rot. Bonds12

About (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

(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 (PubChem CID 90479828) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90479828
Molecular FormulaC36H46N4O5
Molecular Weight614.79 g/mol
Exact Mass614.35
IUPAC Name(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
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H46N4O5/c1-24-7-6-8-32(38-24)40(23-36(2,3)4)35(43)29-12-11-28(44-5)20-31(29)39-17-14-25(15-18-39)22-45-33-19-27(13-16-37-33)30(21-34(41)42)26-9-10-26/h6-8,11-13,16,19-20,25-26,30H,9-10,14-15,17-18,21-23H2,1-5H3,(H,41,42)/t30-/m0/s1
InChIKeyVVRXREQIOCYUKN-PMERELPUSA-N
XLogP6.75
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

1-(3-(5-cyclopropyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 45268410
1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 45272646
1-(3-(7-methoxy-4-oxo-5-propyl-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 45272660
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294254
3-Cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294284
3-[3-[[1-[2-[(2-Cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294307
3-[3-[[1-[2-[2,2-Dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid
CID 121294346
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[(2-methoxy-2-methylpropyl)-pyridin-2-ylcarbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294359
3-Cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294363
3-[3-[[1-[2-[2,2-Dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid
CID 121294396
3-[3-[[1-[2-[2,2-Dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 121294455
2-[3-[3-[[1-[2-[2,2-Dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 121294461

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of (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?
The InChIKey is VVRXREQIOCYUKN-PMERELPUSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-24-7-6-8-32(38-24)40(23-36(2,3)4)35(43)29-12-11-28(44-5)20-31(29)39-17-14-25(15-18-39)22-45-33-19-27(13-16-37-33)30(21-34(41)42)26-9-10-26/h6-8,11-13,16,19-20,25-26,30H,9-10,14-15,17-18,21-23H2,1-5H3,(H,41,42)/t30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.79 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90479828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).