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

C32H36Cl2N6O6 — CID 59340961

IUPACtert-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
SMILESC=CCNCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)c2c(-c3ccc(OCC=C)cc3)noc2C)cc1Cl
InChIInChI=1S/C32H36Cl2N6O6/c1-7-13-35-18-25(41)37-28-23(33)15-20(16-24(28)34)17-36-30(39-31(43)45-32(4,5)6)38-29(42)26-19(3)46-40-27(26)21-9-11-22(12-10-21)44-14-8-2/h7-12,15-16,35H,1-2,13-14,17-18H2,3-6H3,(H,37,41)(H2,36,38,39,42,43)
InChIKeyCNFHOPVTHIUHOB-UHFFFAOYSA-N
MW671.58 g/mol
LogP6.05
Rot. Bonds12

About 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

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 (PubChem CID 59340961) has the molecular formula C32H36Cl2N6O6 and a molecular weight of 671.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59340961
Molecular FormulaC32H36Cl2N6O6
Molecular Weight671.58 g/mol
Exact Mass670.21
IUPAC Nametert-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
SMILESC=CCNCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)c2c(-c3ccc(OCC=C)cc3)noc2C)cc1Cl
InChIInChI=1S/C32H36Cl2N6O6/c1-7-13-35-18-25(41)37-28-23(33)15-20(16-24(28)34)17-36-30(39-31(43)45-32(4,5)6)38-29(42)26-19(3)46-40-27(26)21-9-11-22(12-10-21)44-14-8-2/h7-12,15-16,35H,1-2,13-14,17-18H2,3-6H3,(H,37,41)(H2,36,38,39,42,43)
InChIKeyCNFHOPVTHIUHOB-UHFFFAOYSA-N
XLogP6.05
TPSA156.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.58
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 15941302
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
N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 15941580
N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71451852
N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71451853
N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71453669
N-[N'-[[3,5-dichloro-4-[(2-methylsulfanylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71453670
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71455396
N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71457170
N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71460837
N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71462548
N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71459037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)c2c(-c3ccc(OCC=C)cc3)noc2C)cc1Cl.
What is the InChIKey of 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?
The InChIKey is CNFHOPVTHIUHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6O6/c1-7-13-35-18-25(41)37-28-23(33)15-20(16-24(28)34)17-36-30(39-31(43)45-32(4,5)6)38-29(42)26-19(3)46-40-27(26)21-9-11-22(12-10-21)44-14-8-2/h7-12,15-16,35H,1-2,13-14,17-18H2,3-6H3,(H,37,41)(H2,36,38,39,42,43).
What are the key properties of 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?
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 has a molecular weight of 671.58 g/mol, XLogP of 6.05, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59340961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).