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

C34H51FN4O2 — CID 516204

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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(CC4CCCCC4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H51FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h9,12-13,19-20,24-26,28,31,33H,4-8,10-11,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1
InChIKeyPQVFHJADTQQVLM-ONPYCXCXSA-N
MW566.81 g/mol
LogP6.56
Rot. Bonds11

About (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516204) has the molecular formula C34H51FN4O2 and a molecular weight of 566.81 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516204
Molecular FormulaC34H51FN4O2
Molecular Weight566.81 g/mol
Exact Mass566.40
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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(CC4CCCCC4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H51FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h9,12-13,19-20,24-26,28,31,33H,4-8,10-11,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1
InChIKeyPQVFHJADTQQVLM-ONPYCXCXSA-N
XLogP6.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516204) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC4CCCCC4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is PQVFHJADTQQVLM-ONPYCXCXSA-N. The full InChI is InChI=1S/C34H51FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h9,12-13,19-20,24-26,28,31,33H,4-8,10-11,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 566.81 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).