(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

C25H24N4O7 — CID 67401386

IUPAC(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H20N4O3.C4H4O4/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;5-3(6)1-2-4(7)8/h1-12H,13-14,22H2,(H,24,27)(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDQZXIWJTUOJRND-BTJKTKAUSA-N
MW492.49 g/mol
LogP3.05
Rot. Bonds8

About (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 67401386) has the molecular formula C25H24N4O7 and a molecular weight of 492.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID67401386
Molecular FormulaC25H24N4O7
Molecular Weight492.49 g/mol
Exact Mass492.16
IUPAC Name(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H20N4O3.C4H4O4/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;5-3(6)1-2-4(7)8/h1-12H,13-14,22H2,(H,24,27)(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDQZXIWJTUOJRND-BTJKTKAUSA-N
XLogP3.05
TPSA180.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 59737468
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
CID 142222178
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 11744015
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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (CID 67401386) is (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is DQZXIWJTUOJRND-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H20N4O3.C4H4O4/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;5-3(6)1-2-4(7)8/h1-12H,13-14,22H2,(H,24,27)(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 492.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 67401386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).