(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C33H42N4O2 — CID 3010258

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(-c4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H42N4O2/c38-33(39)31(26-14-8-3-9-15-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-27(17-19-36)32-34-20-30(35-32)25-12-6-2-7-13-25/h1-2,4-7,10-13,20,26-29,31H,3,8-9,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
InChIKeyHTMDNDFAQVGELR-ILJQZKEFSA-N
MW526.73 g/mol
LogP6.01
Rot. Bonds8

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 3010258) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID3010258
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(-c4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H42N4O2/c38-33(39)31(26-14-8-3-9-15-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-27(17-19-36)32-34-20-30(35-32)25-12-6-2-7-13-25/h1-2,4-7,10-13,20,26-29,31H,3,8-9,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
InChIKeyHTMDNDFAQVGELR-ILJQZKEFSA-N
XLogP6.01
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 3010258) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(-c4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is HTMDNDFAQVGELR-ILJQZKEFSA-N. The full InChI is InChI=1S/C33H42N4O2/c38-33(39)31(26-14-8-3-9-15-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-27(17-19-36)32-34-20-30(35-32)25-12-6-2-7-13-25/h1-2,4-7,10-13,20,26-29,31H,3,8-9,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 526.73 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 3010258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).