[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid

C28H28Cl2N6O6 — CID 68584243

IUPAC[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
SMILESC=CCNCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)O)NC(=O)c2c(-c3ccc(OCC=C)cc3)noc2C)cc1Cl
InChIInChI=1S/C28H28Cl2N6O6/c1-4-10-31-15-22(37)33-25-20(29)12-17(13-21(25)30)14-32-27(35-28(39)40)34-26(38)23-16(3)42-36-24(23)18-6-8-19(9-7-18)41-11-5-2/h4-9,12-13,31H,1-2,10-11,14-15H2,3H3,(H,33,37)(H,39,40)(H2,32,34,35,38)
InChIKeyQKEQCAQPZBERRG-UHFFFAOYSA-N
MW615.47 g/mol
LogP4.79
Rot. Bonds12

About [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid

[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid (PubChem CID 68584243) has the molecular formula C28H28Cl2N6O6 and a molecular weight of 615.47 g/mol. Its IUPAC name is [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
PubChem CID68584243
Molecular FormulaC28H28Cl2N6O6
Molecular Weight615.47 g/mol
Exact Mass614.14
IUPAC Name[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
SMILESC=CCNCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)O)NC(=O)c2c(-c3ccc(OCC=C)cc3)noc2C)cc1Cl
InChIInChI=1S/C28H28Cl2N6O6/c1-4-10-31-15-22(37)33-25-20(29)12-17(13-21(25)30)14-32-27(35-28(39)40)34-26(38)23-16(3)42-36-24(23)18-6-8-19(9-7-18)41-11-5-2/h4-9,12-13,31H,1-2,10-11,14-15H2,3H3,(H,33,37)(H,39,40)(H2,32,34,35,38)
InChIKeyQKEQCAQPZBERRG-UHFFFAOYSA-N
XLogP4.79
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.47
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340961
[N-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 173095502
tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340945
N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58771867
tert-butyl N-[2-[2,6-dichloro-4-[[[[(2-methylpropan-2-yl)oxycarbonylamino]-[[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]amino]methylidene]amino]methyl]anilino]-2-oxoethyl]-N-pent-4-enylcarbamate
CID 59340951
tert-butyl N-[N-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamate
CID 173095647
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962985
N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962983
3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
CID 91208227
[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 69406681
5-methyl-3-phenyl-N-(4-propoxyphenyl)-1,2-oxazole-4-carboxamide
CID 2198505
3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 34845026

Frequently Asked Questions

What is the IUPAC name of [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid (CID 68584243) is [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid is C=CCNCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)O)NC(=O)c2c(-c3ccc(OCC=C)cc3)noc2C)cc1Cl.
What is the InChIKey of [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid?
The InChIKey is QKEQCAQPZBERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O6/c1-4-10-31-15-22(37)33-25-20(29)12-17(13-21(25)30)14-32-27(35-28(39)40)34-26(38)23-16(3)42-36-24(23)18-6-8-19(9-7-18)41-11-5-2/h4-9,12-13,31H,1-2,10-11,14-15H2,3H3,(H,33,37)(H,39,40)(H2,32,34,35,38).
What are the key properties of [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid?
[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid has a molecular weight of 615.47 g/mol, XLogP of 4.79, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 68584243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).