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

C37H51FN4O3 — CID 516218

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]pyrazol-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(Cc4ccc(OC(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C37H51FN4O3/c1-6-26(5)36(37(43)44)41-23-30(34(24-41)29-9-8-10-31(38)20-29)22-40-17-15-28(16-18-40)35-21-32(39-42(35)7-2)19-27-11-13-33(14-12-27)45-25(3)4/h8-14,20-21,25-26,28,30,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,30-,34+,36+/m0/s1
InChIKeyOYTNIRQQOVWLED-NGZLLANBSA-N
MW618.84 g/mol
LogP6.81
Rot. Bonds13

About (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516218) 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516218
Molecular FormulaC37H51FN4O3
Molecular Weight618.84 g/mol
Exact Mass618.39
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]pyrazol-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(Cc4ccc(OC(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C37H51FN4O3/c1-6-26(5)36(37(43)44)41-23-30(34(24-41)29-9-8-10-31(38)20-29)22-40-17-15-28(16-18-40)35-21-32(39-42(35)7-2)19-27-11-13-33(14-12-27)45-25(3)4/h8-14,20-21,25-26,28,30,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,30-,34+,36+/m0/s1
InChIKeyOYTNIRQQOVWLED-NGZLLANBSA-N
XLogP6.81
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516218) is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrazol-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(Cc4ccc(OC(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is OYTNIRQQOVWLED-NGZLLANBSA-N. The full InChI is InChI=1S/C37H51FN4O3/c1-6-26(5)36(37(43)44)41-23-30(34(24-41)29-9-8-10-31(38)20-29)22-40-17-15-28(16-18-40)35-21-32(39-42(35)7-2)19-27-11-13-33(14-12-27)45-25(3)4/h8-14,20-21,25-26,28,30,34,36H,6-7,15-19,22-24H2,1-5H3,(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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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 6.81, 13 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-propan-2-yloxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).