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

C35H45FN4O4 — CID 516227

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5c(c4)OCO5)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H45FN4O4/c1-4-23(3)34(35(41)42)39-20-27(30(21-39)26-7-6-8-28(36)17-26)19-38-13-11-25(12-14-38)31-18-29(37-40(31)5-2)15-24-9-10-32-33(16-24)44-22-43-32/h6-10,16-18,23,25,27,30,34H,4-5,11-15,19-22H2,1-3H3,(H,41,42)/t23-,27-,30+,34+/m0/s1
InChIKeyYHXSYDDMGBQKTA-NZUHDKDNSA-N
MW604.77 g/mol
LogP5.76
Rot. Bonds11

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

(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516227) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516227
Molecular FormulaC35H45FN4O4
Molecular Weight604.77 g/mol
Exact Mass604.34
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5c(c4)OCO5)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H45FN4O4/c1-4-23(3)34(35(41)42)39-20-27(30(21-39)26-7-6-8-28(36)17-26)19-38-13-11-25(12-14-38)31-18-29(37-40(31)5-2)15-24-9-10-32-33(16-24)44-22-43-32/h6-10,16-18,23,25,27,30,34H,4-5,11-15,19-22H2,1-3H3,(H,41,42)/t23-,27-,30+,34+/m0/s1
InChIKeyYHXSYDDMGBQKTA-NZUHDKDNSA-N
XLogP5.76
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516227) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5c(c4)OCO5)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is YHXSYDDMGBQKTA-NZUHDKDNSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-4-23(3)34(35(41)42)39-20-27(30(21-39)26-7-6-8-28(36)17-26)19-38-13-11-25(12-14-38)31-18-29(37-40(31)5-2)15-24-9-10-32-33(16-24)44-22-43-32/h6-10,16-18,23,25,27,30,34H,4-5,11-15,19-22H2,1-3H3,(H,41,42)/t23-,27-,30+,34+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 604.77 g/mol, XLogP of 5.76, 11 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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).