(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C37H52N4O4 — CID 59959249

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1
InChIInChI=1S/C37H52N4O4/c1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6/h9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43)/t26-,30-,32+,36+/m0/s1
InChIKeyVXCXLGOKXPDLCC-LNSNSLDKSA-N
MW616.85 g/mol
LogP6.21
Rot. Bonds13

About (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 59959249) has the molecular formula C37H52N4O4 and a molecular weight of 616.85 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID59959249
Molecular FormulaC37H52N4O4
Molecular Weight616.85 g/mol
Exact Mass616.40
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1
InChIInChI=1S/C37H52N4O4/c1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6/h9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43)/t26-,30-,32+,36+/m0/s1
InChIKeyVXCXLGOKXPDLCC-LNSNSLDKSA-N
XLogP6.21
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 59959249) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is VXCXLGOKXPDLCC-LNSNSLDKSA-N. The full InChI is InChI=1S/C37H52N4O4/c1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6/h9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43)/t26-,30-,32+,36+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 616.85 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 59959249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).