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

C37H51FN4O3 — CID 516214

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCCOc1ccc(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/C37H51FN4O3/c1-5-19-45-33-13-11-27(12-14-33)20-32-22-35(42(7-3)39-32)28-15-17-40(18-16-28)23-30-24-41(36(37(43)44)26(4)6-2)25-34(30)29-9-8-10-31(38)21-29/h8-14,21-22,26,28,30,34,36H,5-7,15-20,23-25H2,1-4H3,(H,43,44)/t26-,30-,34+,36+/m0/s1
InChIKeyOYAJBCNCCCHJQB-NGZLLANBSA-N
MW618.84 g/mol
LogP6.82
Rot. Bonds14

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

(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516214) has the molecular formula C37H51FN4O3 and a molecular weight of 618.84 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516214
Molecular FormulaC37H51FN4O3
Molecular Weight618.84 g/mol
Exact Mass618.39
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCCOc1ccc(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/C37H51FN4O3/c1-5-19-45-33-13-11-27(12-14-33)20-32-22-35(42(7-3)39-32)28-15-17-40(18-16-28)23-30-24-41(36(37(43)44)26(4)6-2)25-34(30)29-9-8-10-31(38)21-29/h8-14,21-22,26,28,30,34,36H,5-7,15-20,23-25H2,1-4H3,(H,43,44)/t26-,30-,34+,36+/m0/s1
InChIKeyOYAJBCNCCCHJQB-NGZLLANBSA-N
XLogP6.82
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516214) is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCCOc1ccc(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,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is OYAJBCNCCCHJQB-NGZLLANBSA-N. The full InChI is InChI=1S/C37H51FN4O3/c1-5-19-45-33-13-11-27(12-14-33)20-32-22-35(42(7-3)39-32)28-15-17-40(18-16-28)23-30-24-41(36(37(43)44)26(4)6-2)25-34(30)29-9-8-10-31(38)21-29/h8-14,21-22,26,28,30,34,36H,5-7,15-20,23-25H2,1-4H3,(H,43,44)/t26-,30-,34+,36+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 618.84 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).