(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C20H20Cl2N4O3 — CID 59977513

IUPAC(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@H](O)CN1Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H20Cl2N4O3/c21-12-5-11(19(28)14(22)6-12)9-26-10-13(27)7-17(26)20(29)23-8-18-24-15-3-1-2-4-16(15)25-18/h1-6,13,17,27-28H,7-10H2,(H,23,29)(H,24,25)/t13-,17+/m1/s1
InChIKeyZFHNVKXWYDQPSG-DYVFJYSZSA-N
MW435.31 g/mol
LogP2.83
Rot. Bonds5

About (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 59977513) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID59977513
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Name(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@H](O)CN1Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H20Cl2N4O3/c21-12-5-11(19(28)14(22)6-12)9-26-10-13(27)7-17(26)20(29)23-8-18-24-15-3-1-2-4-16(15)25-18/h1-6,13,17,27-28H,7-10H2,(H,23,29)(H,24,25)/t13-,17+/m1/s1
InChIKeyZFHNVKXWYDQPSG-DYVFJYSZSA-N
XLogP2.83
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 20594444
(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 59977535
N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 20594430
N-(1H-benzimidazol-2-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 105055625
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 59036027
N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 17396832
cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 15950215
(2S)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,4-dichlorophenyl)-2-methylpropanamide
CID 130467580
(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-3-(2,4-dichlorophenyl)propanamide
CID 130448110
2-amino-N-(1H-benzimidazol-2-ylmethyl)-3-(2,4-dichlorophenyl)propanamide
CID 118878691

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 59977513) is (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@H](O)CN1Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZFHNVKXWYDQPSG-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c21-12-5-11(19(28)14(22)6-12)9-26-10-13(27)7-17(26)20(29)23-8-18-24-15-3-1-2-4-16(15)25-18/h1-6,13,17,27-28H,7-10H2,(H,23,29)(H,24,25)/t13-,17+/m1/s1.
What are the key properties of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 435.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59977513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).