methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate

C23H24Cl2N4O4 — CID 59977534

IUPACmethyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(CNC(=O)[C@@H]3[C@@H](O)CCN3Cc3c(Cl)cccc3Cl)nc2c1C
InChIInChI=1S/C23H24Cl2N4O4/c1-12-13(23(32)33-2)6-7-17-20(12)28-19(27-17)10-26-22(31)21-18(30)8-9-29(21)11-14-15(24)4-3-5-16(14)25/h3-7,18,21,30H,8-11H2,1-2H3,(H,26,31)(H,27,28)/t18-,21-/m0/s1
InChIKeyMHPKRKZEPIOPDI-RXVVDRJESA-N
MW491.38 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate

methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate (PubChem CID 59977534) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate
PubChem CID59977534
Molecular FormulaC23H24Cl2N4O4
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC Namemethyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(CNC(=O)[C@@H]3[C@@H](O)CCN3Cc3c(Cl)cccc3Cl)nc2c1C
InChIInChI=1S/C23H24Cl2N4O4/c1-12-13(23(32)33-2)6-7-17-20(12)28-19(27-17)10-26-22(31)21-18(30)8-9-29(21)11-14-15(24)4-3-5-16(14)25/h3-7,18,21,30H,8-11H2,1-2H3,(H,26,31)(H,27,28)/t18-,21-/m0/s1
InChIKeyMHPKRKZEPIOPDI-RXVVDRJESA-N
XLogP3.22
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[[1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate
CID 20715207
N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 20594430
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]azepane-4-carboxamide;dihydrochloride
CID 154903516
N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 60787932
(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 125176987
(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate
CID 160583686
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 100778330
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
N-[(4-chloro-1H-benzimidazol-2-yl)methyl]cyclopropanamine
CID 60837999
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate (CID 59977534) is methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(CNC(=O)[C@@H]3[C@@H](O)CCN3Cc3c(Cl)cccc3Cl)nc2c1C.
What is the InChIKey of methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate?
The InChIKey is MHPKRKZEPIOPDI-RXVVDRJESA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-12-13(23(32)33-2)6-7-17-20(12)28-19(27-17)10-26-22(31)21-18(30)8-9-29(21)11-14-15(24)4-3-5-16(14)25/h3-7,18,21,30H,8-11H2,1-2H3,(H,26,31)(H,27,28)/t18-,21-/m0/s1.
What are the key properties of methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate?
methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate has a molecular weight of 491.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 59977534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).