[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate

C34H33N5O8 — CID 121403733

IUPAC[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate
SMILESCCC(CCC(=O)Nc1ccc(C)c(N=C=O)c1)(COC(=O)Nc1ccc(C)c(N=C=O)c1)COC(=O)c1cc(C)cc(N=C=O)c1
InChIInChI=1S/C34H33N5O8/c1-5-34(17-46-32(44)25-12-22(2)13-28(14-25)35-19-40,11-10-31(43)38-26-8-6-23(3)29(15-26)36-20-41)18-47-33(45)39-27-9-7-24(4)30(16-27)37-21-42/h6-9,12-16H,5,10-11,17-18H2,1-4H3,(H,38,43)(H,39,45)
InChIKeyDIZJKAGUQHTIDN-UHFFFAOYSA-N
MW639.67 g/mol
LogP6.73
Rot. Bonds14

About [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate

[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate (PubChem CID 121403733) has the molecular formula C34H33N5O8 and a molecular weight of 639.67 g/mol. Its IUPAC name is [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate.

Molecular Properties

Compound Name[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate
PubChem CID121403733
Molecular FormulaC34H33N5O8
Molecular Weight639.67 g/mol
Exact Mass639.23
IUPAC Name[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate
SMILESCCC(CCC(=O)Nc1ccc(C)c(N=C=O)c1)(COC(=O)Nc1ccc(C)c(N=C=O)c1)COC(=O)c1cc(C)cc(N=C=O)c1
InChIInChI=1S/C34H33N5O8/c1-5-34(17-46-32(44)25-12-22(2)13-28(14-25)35-19-40,11-10-31(43)38-26-8-6-23(3)29(15-26)36-20-41)18-47-33(45)39-27-9-7-24(4)30(16-27)37-21-42/h6-9,12-16H,5,10-11,17-18H2,1-4H3,(H,38,43)(H,39,45)
InChIKeyDIZJKAGUQHTIDN-UHFFFAOYSA-N
XLogP6.73
TPSA182.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate
CID 21307361
(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
CID 90291996
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
CID 158843875
[2-[[2-methyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 155621806
[2-[[2-methyl-4-[[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] propanoate
CID 138551145
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal
CID 123402107
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide
CID 169366318
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
CID 169354714

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate?
The IUPAC name of [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate (CID 121403733) is [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate.
What is the SMILES notation for [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate?
The canonical SMILES for [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate is CCC(CCC(=O)Nc1ccc(C)c(N=C=O)c1)(COC(=O)Nc1ccc(C)c(N=C=O)c1)COC(=O)c1cc(C)cc(N=C=O)c1.
What is the InChIKey of [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate?
The InChIKey is DIZJKAGUQHTIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O8/c1-5-34(17-46-32(44)25-12-22(2)13-28(14-25)35-19-40,11-10-31(43)38-26-8-6-23(3)29(15-26)36-20-41)18-47-33(45)39-27-9-7-24(4)30(16-27)37-21-42/h6-9,12-16H,5,10-11,17-18H2,1-4H3,(H,38,43)(H,39,45).
What are the key properties of [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate?
[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate has a molecular weight of 639.67 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate is sourced from PubChem (CID 121403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).