(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H40ClFN4O2 — CID 3010276

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H40ClFN4O2/c34-32-31(36-30(37-32)17-23-6-2-1-3-7-23)24-12-14-38(15-13-24)19-26-20-39(29(33(40)41)16-22-8-4-9-22)21-28(26)25-10-5-11-27(35)18-25/h1-3,5-7,10-11,18,22,24,26,28-29H,4,8-9,12-17,19-21H2,(H,36,37)(H,40,41)/t26-,28+,29+/m0/s1
InChIKeyLAMVCVCMNGYVFR-WIIGKZCBSA-N
MW579.16 g/mol
LogP6.33
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 3010276) has the molecular formula C33H40ClFN4O2 and a molecular weight of 579.16 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID3010276
Molecular FormulaC33H40ClFN4O2
Molecular Weight579.16 g/mol
Exact Mass578.28
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H40ClFN4O2/c34-32-31(36-30(37-32)17-23-6-2-1-3-7-23)24-12-14-38(15-13-24)19-26-20-39(29(33(40)41)16-22-8-4-9-22)21-28(26)25-10-5-11-27(35)18-25/h1-3,5-7,10-11,18,22,24,26,28-29H,4,8-9,12-17,19-21H2,(H,36,37)(H,40,41)/t26-,28+,29+/m0/s1
InChIKeyLAMVCVCMNGYVFR-WIIGKZCBSA-N
XLogP6.33
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.16
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 3010276) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is LAMVCVCMNGYVFR-WIIGKZCBSA-N. The full InChI is InChI=1S/C33H40ClFN4O2/c34-32-31(36-30(37-32)17-23-6-2-1-3-7-23)24-12-14-38(15-13-24)19-26-20-39(29(33(40)41)16-22-8-4-9-22)21-28(26)25-10-5-11-27(35)18-25/h1-3,5-7,10-11,18,22,24,26,28-29H,4,8-9,12-17,19-21H2,(H,36,37)(H,40,41)/t26-,28+,29+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 579.16 g/mol, XLogP of 6.33, 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-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 3010276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).