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

C38H50N4O5 — CID 121294625

IUPAC(3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid
SMILESCCC1([C@H](CC(=O)O)c2ccnc(OCC3CCN(c4cc(OC)ccc4C(=O)N(CC(C)(C)C)c4cccc(C)n4)CC3)c2)CC1
InChIInChI=1S/C38H50N4O5/c1-7-38(16-17-38)31(23-35(43)44)28-13-18-39-34(21-28)47-24-27-14-19-41(20-15-27)32-22-29(46-6)11-12-30(32)36(45)42(25-37(3,4)5)33-10-8-9-26(2)40-33/h8-13,18,21-22,27,31H,7,14-17,19-20,23-25H2,1-6H3,(H,43,44)/t31-/m1/s1
InChIKeyXFPYTYRKLJSOPA-WJOKGBTCSA-N
MW642.84 g/mol
LogP7.53
Rot. Bonds13

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

(3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid (PubChem CID 121294625) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 g/mol. Its IUPAC name is (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid
PubChem CID121294625
Molecular FormulaC38H50N4O5
Molecular Weight642.84 g/mol
Exact Mass642.38
IUPAC Name(3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid
SMILESCCC1([C@H](CC(=O)O)c2ccnc(OCC3CCN(c4cc(OC)ccc4C(=O)N(CC(C)(C)C)c4cccc(C)n4)CC3)c2)CC1
InChIInChI=1S/C38H50N4O5/c1-7-38(16-17-38)31(23-35(43)44)28-13-18-39-34(21-28)47-24-27-14-19-41(20-15-27)32-22-29(46-6)11-12-30(32)36(45)42(25-37(3,4)5)33-10-8-9-26(2)40-33/h8-13,18,21-22,27,31H,7,14-17,19-20,23-25H2,1-6H3,(H,43,44)/t31-/m1/s1
InChIKeyXFPYTYRKLJSOPA-WJOKGBTCSA-N
XLogP7.53
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid?
The IUPAC name of (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid (CID 121294625) is (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid.
What is the SMILES notation for (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid?
The canonical SMILES for (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid is CCC1([C@H](CC(=O)O)c2ccnc(OCC3CCN(c4cc(OC)ccc4C(=O)N(CC(C)(C)C)c4cccc(C)n4)CC3)c2)CC1.
What is the InChIKey of (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid?
The InChIKey is XFPYTYRKLJSOPA-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H50N4O5/c1-7-38(16-17-38)31(23-35(43)44)28-13-18-39-34(21-28)47-24-27-14-19-41(20-15-27)32-22-29(46-6)11-12-30(32)36(45)42(25-37(3,4)5)33-10-8-9-26(2)40-33/h8-13,18,21-22,27,31H,7,14-17,19-20,23-25H2,1-6H3,(H,43,44)/t31-/m1/s1.
What are the key properties of (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid?
(3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid has a molecular weight of 642.84 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-(1-ethylcyclopropyl)propanoic acid is sourced from PubChem (CID 121294625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).