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

C38H53FN4O3 — CID 516219

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/m0/s1
InChIKeyXNRDIULNKXSIMU-NGZLLANBSA-N
MW632.87 g/mol
LogP7.20
Rot. Bonds12

About (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516219) has the molecular formula C38H53FN4O3 and a molecular weight of 632.87 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516219
Molecular FormulaC38H53FN4O3
Molecular Weight632.87 g/mol
Exact Mass632.41
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/m0/s1
InChIKeyXNRDIULNKXSIMU-NGZLLANBSA-N
XLogP7.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516219) is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]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)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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is XNRDIULNKXSIMU-NGZLLANBSA-N. The full InChI is InChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-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 7.20, 12 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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).