1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide

C21H23Cl2N3O3 — CID 153286845

IUPAC1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)NCc1cc(Cl)cc(Cl)c1O)N1CC(c2ccccc2)CC1C(N)=O
InChIInChI=1S/C21H23Cl2N3O3/c1-12(21(29)25-10-14-7-16(22)9-17(23)19(14)27)26-11-15(8-18(26)20(24)28)13-5-3-2-4-6-13/h2-7,9,12,15,18,27H,8,10-11H2,1H3,(H2,24,28)(H,25,29)/t12-,15?,18?/m0/s1
InChIKeyHKGLVZGBLOMYFW-RTYYOJRZSA-N
MW436.34 g/mol
LogP3.05
Rot. Bonds6

About 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide

1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 153286845) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID153286845
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)NCc1cc(Cl)cc(Cl)c1O)N1CC(c2ccccc2)CC1C(N)=O
InChIInChI=1S/C21H23Cl2N3O3/c1-12(21(29)25-10-14-7-16(22)9-17(23)19(14)27)26-11-15(8-18(26)20(24)28)13-5-3-2-4-6-13/h2-7,9,12,15,18,27H,8,10-11H2,1H3,(H2,24,28)(H,25,29)/t12-,15?,18?/m0/s1
InChIKeyHKGLVZGBLOMYFW-RTYYOJRZSA-N
XLogP3.05
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286832
1-[(2S)-1-[(6-amino-2-ethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;dihydrochloride
CID 153286773
1-[(2S)-1-(imidazo[1,2-a]pyridin-7-ylmethylamino)-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286623
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 153286959
1-[(2S)-1-[[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 176761656
1-[(2S)-1-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 176761496
1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 153286611
tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 175552137
4-phenyl-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 140531930
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylpyrrolidin-1-yl)propanamide
CID 136513372

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 153286845) is 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is C[C@@H](C(=O)NCc1cc(Cl)cc(Cl)c1O)N1CC(c2ccccc2)CC1C(N)=O.
What is the InChIKey of 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is HKGLVZGBLOMYFW-RTYYOJRZSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-12(21(29)25-10-14-7-16(22)9-17(23)19(14)27)26-11-15(8-18(26)20(24)28)13-5-3-2-4-6-13/h2-7,9,12,15,18,27H,8,10-11H2,1H3,(H2,24,28)(H,25,29)/t12-,15?,18?/m0/s1.
What are the key properties of 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 436.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153286845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).