[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 173095502

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
SMILES[H]/N=C(\NC(=O)O)N(Cc1cc(Cl)c(NC(=O)CNCC=C)c(Cl)c1)C(=O)c1c(-c2ccc(OCC=C)cc2)noc1C
InChIInChI=1S/C28H28Cl2N6O6/c1-4-10-32-14-22(37)33-25-20(29)12-17(13-21(25)30)15-36(27(31)34-28(39)40)26(38)23-16(3)42-35-24(23)18-6-8-19(9-7-18)41-11-5-2/h4-9,12-13,32H,1-2,10-11,14-15H2,3H3,(H2,31,34)(H,33,37)(H,39,40)
InChIKeyTVUJEYILRCYEJR-UHFFFAOYSA-N
MW615.47 g/mol
LogP5.08
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 173095502) 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 CID173095502
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
SMILES[H]/N=C(\NC(=O)O)N(Cc1cc(Cl)c(NC(=O)CNCC=C)c(Cl)c1)C(=O)c1c(-c2ccc(OCC=C)cc2)noc1C
InChIInChI=1S/C28H28Cl2N6O6/c1-4-10-32-14-22(37)33-25-20(29)12-17(13-21(25)30)15-36(27(31)34-28(39)40)26(38)23-16(3)42-35-24(23)18-6-8-19(9-7-18)41-11-5-2/h4-9,12-13,32H,1-2,10-11,14-15H2,3H3,(H2,31,34)(H,33,37)(H,39,40)
InChIKeyTVUJEYILRCYEJR-UHFFFAOYSA-N
XLogP5.08
TPSA169.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.47
LogP ≤ 55.08
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'}

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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 173095502) 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 [H]/N=C(\NC(=O)O)N(Cc1cc(Cl)c(NC(=O)CNCC=C)c(Cl)c1)C(=O)c1c(-c2ccc(OCC=C)cc2)noc1C.
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 TVUJEYILRCYEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O6/c1-4-10-32-14-22(37)33-25-20(29)12-17(13-21(25)30)15-36(27(31)34-28(39)40)26(38)23-16(3)42-35-24(23)18-6-8-19(9-7-18)41-11-5-2/h4-9,12-13,32H,1-2,10-11,14-15H2,3H3,(H2,31,34)(H,33,37)(H,39,40).
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 5.08, 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 173095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).