methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate

C26H28N2O5 — CID 45198298

IUPACmethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1cccc2ccccc12
InChIInChI=1S/C26H28N2O5/c1-31-20-11-12-22(24(14-20)32-2)25(29)27-19-13-23(26(30)33-3)28(16-19)15-18-9-6-8-17-7-4-5-10-21(17)18/h4-12,14,19,23H,13,15-16H2,1-3H3,(H,27,29)/t19-,23+/m1/s1
InChIKeyFVKBGMPPTQVRJN-XXBNENTESA-N
MW448.52 g/mol
LogP3.40
Rot. Bonds7

About methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 45198298) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID45198298
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1cccc2ccccc12
InChIInChI=1S/C26H28N2O5/c1-31-20-11-12-22(24(14-20)32-2)25(29)27-19-13-23(26(30)33-3)28(16-19)15-18-9-6-8-17-7-4-5-10-21(17)18/h4-12,14,19,23H,13,15-16H2,1-3H3,(H,27,29)/t19-,23+/m1/s1
InChIKeyFVKBGMPPTQVRJN-XXBNENTESA-N
XLogP3.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
CID 45488713
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 45197094
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
N-[8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-1-carboxamide
CID 45144915
N-cyclopropyl-2,4-dimethoxybenzamide
CID 4576292
methyl (2S,4R)-4-[(3-hydroxynaphthalene-2-carbonyl)amino]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 42317466
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
naphthalen-1-ylmethyl 2,4-dimethoxybenzoate
CID 2504618
2,4-dimethoxy-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 6187592
methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxylate
CID 42275491

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate (CID 45198298) is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1cccc2ccccc12.
What is the InChIKey of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is FVKBGMPPTQVRJN-XXBNENTESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-31-20-11-12-22(24(14-20)32-2)25(29)27-19-13-23(26(30)33-3)28(16-19)15-18-9-6-8-17-7-4-5-10-21(17)18/h4-12,14,19,23H,13,15-16H2,1-3H3,(H,27,29)/t19-,23+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45198298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).