methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate

C27H28N4O4 — CID 46326400

IUPACmethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCCC1
InChIInChI=1S/C27H28N4O4/c1-18-9-11-19(12-10-18)25(32)28-20-13-14-24(31-15-5-6-16-31)23(17-20)30-27(34)29-22-8-4-3-7-21(22)26(33)35-2/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,28,32)(H2,29,30,34)
InChIKeyBUFRTTLURYKBGH-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.28
Rot. Bonds6

About methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate

methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (PubChem CID 46326400) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
PubChem CID46326400
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namemethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCCC1
InChIInChI=1S/C27H28N4O4/c1-18-9-11-19(12-10-18)25(32)28-20-13-14-24(31-15-5-6-16-31)23(17-20)30-27(34)29-22-8-4-3-7-21(22)26(33)35-2/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,28,32)(H2,29,30,34)
InChIKeyBUFRTTLURYKBGH-UHFFFAOYSA-N
XLogP5.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326408
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
CID 46326389
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326630
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (CID 46326400) is methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCCC1.
What is the InChIKey of methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The InChIKey is BUFRTTLURYKBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-9-11-19(12-10-18)25(32)28-20-13-14-24(31-15-5-6-16-31)23(17-20)30-27(34)29-22-8-4-3-7-21(22)26(33)35-2/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,28,32)(H2,29,30,34).
What are the key properties of methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate has a molecular weight of 472.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46326400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).