(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid

C41H49F4N3O4 — CID 177032721

IUPAC(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid
SMILESC=C(C)C(F)(F)C1(C(=O)N(C)[C@@H](Cc2cccc3c(-c4cc(N5CCCCC5)ccc4OC)cccc23)C(=O)O)CCN(CC(F)(F)/C=C/C)CC1
InChIInChI=1S/C41H49F4N3O4/c1-6-18-40(42,43)27-47-23-19-39(20-24-47,41(44,45)28(2)3)38(51)46(4)35(37(49)50)25-29-12-10-14-32-31(29)13-11-15-33(32)34-26-30(16-17-36(34)52-5)48-21-8-7-9-22-48/h6,10-18,26,35H,2,7-9,19-25,27H2,1,3-5H3,(H,49,50)/b18-6+/t35-/m0/s1
InChIKeySHLBNUNMSNRWFE-SJAOAWDPSA-N
MW723.85 g/mol
LogP8.46
Rot. Bonds13

About (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid (PubChem CID 177032721) has the molecular formula C41H49F4N3O4 and a molecular weight of 723.85 g/mol. Its IUPAC name is (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid
PubChem CID177032721
Molecular FormulaC41H49F4N3O4
Molecular Weight723.85 g/mol
Exact Mass723.37
IUPAC Name(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid
SMILESC=C(C)C(F)(F)C1(C(=O)N(C)[C@@H](Cc2cccc3c(-c4cc(N5CCCCC5)ccc4OC)cccc23)C(=O)O)CCN(CC(F)(F)/C=C/C)CC1
InChIInChI=1S/C41H49F4N3O4/c1-6-18-40(42,43)27-47-23-19-39(20-24-47,41(44,45)28(2)3)38(51)46(4)35(37(49)50)25-29-12-10-14-32-31(29)13-11-15-33(32)34-26-30(16-17-36(34)52-5)48-21-8-7-9-22-48/h6,10-18,26,35H,2,7-9,19-25,27H2,1,3-5H3,(H,49,50)/b18-6+/t35-/m0/s1
InChIKeySHLBNUNMSNRWFE-SJAOAWDPSA-N
XLogP8.46
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-4-yl]oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid
CID 177032456
(2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid
CID 177032250
(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032832
3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170588650
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170588183
(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588082
acetylene;1-[4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)piperidin-4-yl]-N-ethylethenamine;(Z)-1-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]-N-ethyl-N-methylbut-2-en-2-amine;ethane;formic acid
CID 177032276
2-amino-3-(2-methoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 170880007
5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid
CID 177032872
(2-methoxy-5-piperidin-1-ylphenyl)methanol
CID 70229498
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587936
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid (CID 177032721) is (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid is C=C(C)C(F)(F)C1(C(=O)N(C)[C@@H](Cc2cccc3c(-c4cc(N5CCCCC5)ccc4OC)cccc23)C(=O)O)CCN(CC(F)(F)/C=C/C)CC1.
What is the InChIKey of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid?
The InChIKey is SHLBNUNMSNRWFE-SJAOAWDPSA-N. The full InChI is InChI=1S/C41H49F4N3O4/c1-6-18-40(42,43)27-47-23-19-39(20-24-47,41(44,45)28(2)3)38(51)46(4)35(37(49)50)25-29-12-10-14-32-31(29)13-11-15-33(32)34-26-30(16-17-36(34)52-5)48-21-8-7-9-22-48/h6,10-18,26,35H,2,7-9,19-25,27H2,1,3-5H3,(H,49,50)/b18-6+/t35-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid?
(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid has a molecular weight of 723.85 g/mol, XLogP of 8.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]-3-[5-(2-methoxy-5-piperidin-1-ylphenyl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).