(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C32H43N5O2 — CID 59963259

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H43N5O2/c38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29/h1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35)/t26-,27+,30+/m0/s1
InChIKeyUNDMSILNBUKVRR-PVTPYKNESA-N
MW529.73 g/mol
LogP5.35
Rot. Bonds9

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59963259) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID59963259
Molecular FormulaC32H43N5O2
Molecular Weight529.73 g/mol
Exact Mass529.34
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H43N5O2/c38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29/h1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35)/t26-,27+,30+/m0/s1
InChIKeyUNDMSILNBUKVRR-PVTPYKNESA-N
XLogP5.35
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

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CID 9941379
His-Trp
CID 7009650
Bremelanotide Acetate
CID 91971505
(2R)-((3S,4S)-3-{[4-(2-Benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid
CID 3010261
(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
(2R)-2-((3S,4S)-3-{[4-(2-Benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)-3-cyclobutylpropanoic acid
CID 3010268
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
(R)-{(3S,4S)-3-[4-(3-Benzoimidazol-1-yl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 20672384
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(7-ethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401488
(R)-2-[(3S,4S)-3-[4-(6-Chloro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclobutyl-propionic acid
CID 44401751
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 59959034
(2R)-Cyclohexyl((3S,4S)-3-phenyl-4-{[4-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl)acetic acid
CID 3010258

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59963259) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is UNDMSILNBUKVRR-PVTPYKNESA-N. The full InChI is InChI=1S/C32H43N5O2/c38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29/h1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35)/t26-,27+,30+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 529.73 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59963259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).