(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid

C32H40N4O2 — CID 3010267

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
SMILESO=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H40N4O2/c37-32(38)30(17-24-11-12-24)36-21-27(28(22-36)25-9-5-2-6-10-25)20-35-15-13-26(14-16-35)29-19-33-31(34-29)18-23-7-3-1-4-8-23/h1-10,19,24,26-28,30H,11-18,20-22H2,(H,33,34)(H,37,38)/t27-,28+,30+/m0/s1
InChIKeyDUVCGNYAXUOTQC-PKZQBKLLSA-N
MW512.70 g/mol
LogP5.15
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid (PubChem CID 3010267) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
PubChem CID3010267
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
SMILESO=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H40N4O2/c37-32(38)30(17-24-11-12-24)36-21-27(28(22-36)25-9-5-2-6-10-25)20-35-15-13-26(14-16-35)29-19-33-31(34-29)18-23-7-3-1-4-8-23/h1-10,19,24,26-28,30H,11-18,20-22H2,(H,33,34)(H,37,38)/t27-,28+,30+/m0/s1
InChIKeyDUVCGNYAXUOTQC-PKZQBKLLSA-N
XLogP5.15
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid (CID 3010267) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid is O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The InChIKey is DUVCGNYAXUOTQC-PKZQBKLLSA-N. The full InChI is InChI=1S/C32H40N4O2/c37-32(38)30(17-24-11-12-24)36-21-27(28(22-36)25-9-5-2-6-10-25)20-35-15-13-26(14-16-35)29-19-33-31(34-29)18-23-7-3-1-4-8-23/h1-10,19,24,26-28,30H,11-18,20-22H2,(H,33,34)(H,37,38)/t27-,28+,30+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid has a molecular weight of 512.70 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 3010267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).