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

C27H26N4O3 — CID 42452004

IUPACmethyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H26N4O3/c1-34-27(33)25-16-23(18-30(25)17-19-7-8-20-5-2-3-6-22(20)15-19)29-26(32)21-9-11-24(12-10-21)31-14-4-13-28-31/h2-15,23,25H,16-18H2,1H3,(H,29,32)/t23-,25-/m0/s1
InChIKeyMKVFWUWWQMOPDH-ZCYQVOJMSA-N
MW454.53 g/mol
LogP3.57
Rot. Bonds6

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

methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 42452004) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID42452004
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H26N4O3/c1-34-27(33)25-16-23(18-30(25)17-19-7-8-20-5-2-3-6-22(20)15-19)29-26(32)21-9-11-24(12-10-21)31-14-4-13-28-31/h2-15,23,25H,16-18H2,1H3,(H,29,32)/t23-,25-/m0/s1
InChIKeyMKVFWUWWQMOPDH-ZCYQVOJMSA-N
XLogP3.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 26348561
methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 118757324
methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26316285
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl 1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027872
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42465640
methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42451472
N-cyclopropyl-4-[[methyl-[2-(4-pyrazol-1-ylphenyl)acetyl]amino]methyl]benzamide
CID 46485261

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate (CID 42452004) is methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc2ccccc2c1.
What is the InChIKey of methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is MKVFWUWWQMOPDH-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-27(33)25-16-23(18-30(25)17-19-7-8-20-5-2-3-6-22(20)15-19)29-26(32)21-9-11-24(12-10-21)31-14-4-13-28-31/h2-15,23,25H,16-18H2,1H3,(H,29,32)/t23-,25-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).