methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C24H29ClN4O4 — CID 151865649

IUPACmethyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)NNc1cccc(-c2ccc(Cl)cc2)c1)C(C)C
InChIInChI=1S/C24H29ClN4O4/c1-15(2)21(26-24(32)33-3)23(31)29-13-5-8-20(29)22(30)28-27-19-7-4-6-17(14-19)16-9-11-18(25)12-10-16/h4,6-7,9-12,14-15,20-21,27H,5,8,13H2,1-3H3,(H,26,32)(H,28,30)
InChIKeySLPWJQHRXWGYMJ-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.82
Rot. Bonds7

About methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 151865649) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID151865649
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Namemethyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)NNc1cccc(-c2ccc(Cl)cc2)c1)C(C)C
InChIInChI=1S/C24H29ClN4O4/c1-15(2)21(26-24(32)33-3)23(31)29-13-5-8-20(29)22(30)28-27-19-7-4-6-17(14-19)16-9-11-18(25)12-10-16/h4,6-7,9-12,14-15,20-21,27H,5,8,13H2,1-3H3,(H,26,32)(H,28,30)
InChIKeySLPWJQHRXWGYMJ-UHFFFAOYSA-N
XLogP3.82
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91297095
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89007191
methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572
methyl N-[(2S)-1-[(2S)-2-[(6-bromonaphthalen-1-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66742357
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163819003
methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90137355
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58316327
methyl N-[1-[2-[[4-[4-(methylamino)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144739313
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315948
methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66848151

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 151865649) is methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)NNc1cccc(-c2ccc(Cl)cc2)c1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SLPWJQHRXWGYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-15(2)21(26-24(32)33-3)23(31)29-13-5-8-20(29)22(30)28-27-19-7-4-6-17(14-19)16-9-11-18(25)12-10-16/h4,6-7,9-12,14-15,20-21,27H,5,8,13H2,1-3H3,(H,26,32)(H,28,30).
What are the key properties of methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 472.97 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 151865649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).