methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate

C30H30N4O4 — CID 10118370

IUPACmethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C=C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OC)cc1
InChIInChI=1S/C30H30N4O4/c1-5-6-19-7-13-23(25(15-19)29(36)34-22-11-8-20(9-12-22)27(31)32)24-14-10-21(16-26(24)30(37)38-4)28(35)33-17-18(2)3/h6-16,18H,1,17H2,2-4H3,(H3,31,32)(H,33,35)(H,34,36)
InChIKeyIQPKUSNASIMNAL-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.86
Rot. Bonds9

About methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate

methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 10118370) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID10118370
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Namemethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C=C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OC)cc1
InChIInChI=1S/C30H30N4O4/c1-5-6-19-7-13-23(25(15-19)29(36)34-22-11-8-20(9-12-22)27(31)32)24-14-10-21(16-26(24)30(37)38-4)28(35)33-17-18(2)3/h6-16,18H,1,17H2,2-4H3,(H3,31,32)(H,33,35)(H,34,36)
InChIKeyIQPKUSNASIMNAL-UHFFFAOYSA-N
XLogP4.86
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 142138526
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172
2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 10282579
2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336134
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 10118370) is methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C=C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is IQPKUSNASIMNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-5-6-19-7-13-23(25(15-19)29(36)34-22-11-8-20(9-12-22)27(31)32)24-14-10-21(16-26(24)30(37)38-4)28(35)33-17-18(2)3/h6-16,18H,1,17H2,2-4H3,(H3,31,32)(H,33,35)(H,34,36).
What are the key properties of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate?
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 510.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 10118370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).