(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C26H36N3O4+ — CID 91807480

IUPAC(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(N)=O)C(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)cc2)c1
InChIInChI=1S/C26H35N3O4/c1-18-6-5-13-29(18,25(27)33)24(32)15-19-7-4-8-20(14-19)16-26(2,3)28-17-23(31)21-9-11-22(30)12-10-21/h4,7-12,14,18,23,28,31H,5-6,13,15-17H2,1-3H3,(H2-,27,30,33)/p+1/t18-,23?,29?/m1/s1
InChIKeyUKJJKFJJLQCQHX-VVEWWCIYSA-O
MW454.59 g/mol
LogP3.18
Rot. Bonds8

About (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91807480) has the molecular formula C26H36N3O4+ and a molecular weight of 454.59 g/mol. Its IUPAC name is (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91807480
Molecular FormulaC26H36N3O4+
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(N)=O)C(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)cc2)c1
InChIInChI=1S/C26H35N3O4/c1-18-6-5-13-29(18,25(27)33)24(32)15-19-7-4-8-20(14-19)16-26(2,3)28-17-23(31)21-9-11-22(30)12-10-21/h4,7-12,14,18,23,28,31H,5-6,13,15-17H2,1-3H3,(H2-,27,30,33)/p+1/t18-,23?,29?/m1/s1
InChIKeyUKJJKFJJLQCQHX-VVEWWCIYSA-O
XLogP3.18
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 91335094
3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 90891797
1-(4-acetylpiperazin-1-yl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]ethanone
CID 68837079
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide
CID 11363371
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide
CID 91241694
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
CID 68840830
2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 67414182
N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68838662
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 68837753
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-propoxyethyl)acetamide
CID 68838640

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91807480) is (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(N)=O)C(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)cc2)c1.
What is the InChIKey of (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is UKJJKFJJLQCQHX-VVEWWCIYSA-O. The full InChI is InChI=1S/C26H35N3O4/c1-18-6-5-13-29(18,25(27)33)24(32)15-19-7-4-8-20(14-19)16-26(2,3)28-17-23(31)21-9-11-22(30)12-10-21/h4,7-12,14,18,23,28,31H,5-6,13,15-17H2,1-3H3,(H2-,27,30,33)/p+1/t18-,23?,29?/m1/s1.
What are the key properties of (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91807480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).