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

C38H53FN4O3 — CID 516244

IUPAC(2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C38H53FN4O3/c1-5-8-20-46-34-14-12-28(13-15-34)21-33-23-36(43(7-3)40-33)29-16-18-41(19-17-29)24-31-25-42(37(38(44)45)27(4)6-2)26-35(31)30-10-9-11-32(39)22-30/h9-15,22-23,27,29,31,35,37H,5-8,16-21,24-26H2,1-4H3,(H,44,45)/t27-,31+,35-,37-/m1/s1
InChIKeyDKLYXIOKIUWOPO-OQJGNAAVSA-N
MW632.87 g/mol
LogP7.21
Rot. Bonds15

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

(2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516244) has the molecular formula C38H53FN4O3 and a molecular weight of 632.87 g/mol. Its IUPAC name is (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516244
Molecular FormulaC38H53FN4O3
Molecular Weight632.87 g/mol
Exact Mass632.41
IUPAC Name(2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C38H53FN4O3/c1-5-8-20-46-34-14-12-28(13-15-34)21-33-23-36(43(7-3)40-33)29-16-18-41(19-17-29)24-31-25-42(37(38(44)45)27(4)6-2)26-35(31)30-10-9-11-32(39)22-30/h9-15,22-23,27,29,31,35,37H,5-8,16-21,24-26H2,1-4H3,(H,44,45)/t27-,31+,35-,37-/m1/s1
InChIKeyDKLYXIOKIUWOPO-OQJGNAAVSA-N
XLogP7.21
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516244) is (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1.
What is the InChIKey of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is DKLYXIOKIUWOPO-OQJGNAAVSA-N. The full InChI is InChI=1S/C38H53FN4O3/c1-5-8-20-46-34-14-12-28(13-15-34)21-33-23-36(43(7-3)40-33)29-16-18-41(19-17-29)24-31-25-42(37(38(44)45)27(4)6-2)26-35(31)30-10-9-11-32(39)22-30/h9-15,22-23,27,29,31,35,37H,5-8,16-21,24-26H2,1-4H3,(H,44,45)/t27-,31+,35-,37-/m1/s1.
What are the key properties of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 632.87 g/mol, XLogP of 7.21, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).