(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide

C21H22Cl2N4O2 — CID 59036027

IUPAC(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(CNC(=O)[C@@H]3[C@@H](O)CCN3Cc3ccc(Cl)cc3Cl)[nH]c2c1
InChIInChI=1S/C21H22Cl2N4O2/c1-12-2-5-16-17(8-12)26-19(25-16)10-24-21(29)20-18(28)6-7-27(20)11-13-3-4-14(22)9-15(13)23/h2-5,8-9,18,20,28H,6-7,10-11H2,1H3,(H,24,29)(H,25,26)/t18-,20-/m0/s1
InChIKeyNLLGBCYQDMVZQH-ICSRJNTNSA-N
MW433.34 g/mol
LogP3.43
Rot. Bonds5

About (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide

(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 59036027) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID59036027
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC Name(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(CNC(=O)[C@@H]3[C@@H](O)CCN3Cc3ccc(Cl)cc3Cl)[nH]c2c1
InChIInChI=1S/C21H22Cl2N4O2/c1-12-2-5-16-17(8-12)26-19(25-16)10-24-21(29)20-18(28)6-7-27(20)11-13-3-4-14(22)9-15(13)23/h2-5,8-9,18,20,28H,6-7,10-11H2,1H3,(H,24,29)(H,25,26)/t18-,20-/m0/s1
InChIKeyNLLGBCYQDMVZQH-ICSRJNTNSA-N
XLogP3.43
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide (CID 59036027) is (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide is Cc1ccc2nc(CNC(=O)[C@@H]3[C@@H](O)CCN3Cc3ccc(Cl)cc3Cl)[nH]c2c1.
What is the InChIKey of (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NLLGBCYQDMVZQH-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-12-2-5-16-17(8-12)26-19(25-16)10-24-21(29)20-18(28)6-7-27(20)11-13-3-4-14(22)9-15(13)23/h2-5,8-9,18,20,28H,6-7,10-11H2,1H3,(H,24,29)(H,25,26)/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide?
(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 433.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59036027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).