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

C39H48Cl2N6O7S — CID 59340951

About 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

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 (PubChem CID 59340951) has the molecular formula C39H48Cl2N6O7S and a molecular weight of 815.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59340951
• Molecular Formula: C39H48Cl2N6O7S
• Molecular Weight: 815.82 g/mol
• Exact Mass: 814.27
• IUPAC Name: 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
• SMILES: C=CCCCN(CC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)c2c(-c3ccc(OCC=C)cc3)nsc2C)cc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H48Cl2N6O7S/c1-10-12-13-18-47(37(51)54-39(7,8)9)23-30(48)43-33-28(40)20-25(21-29(33)41)22-42-35(45-36(50)53-38(4,5)6)44-34(49)31-24(3)55-46-32(31)26-14-16-27(17-15-26)52-19-11-2/h10-11,14-17,20-21H,1-2,12-13,18-19,22-23H2,3-9H3,(H,43,48)(H2,42,44,45,49,50)
• InChIKey: OIOWKTYUTSNGQZ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 160.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.82
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCN(CC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)c2c(-c3ccc(OCC=C)cc3)nsc2C)cc1Cl)C(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is OIOWKTYUTSNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48Cl2N6O7S/c1-10-12-13-18-47(37(51)54-39(7,8)9)23-30(48)43-33-28(40)20-25(21-29(33)41)22-42-35(45-36(50)53-38(4,5)6)44-34(49)31-24(3)55-46-32(31)26-14-16-27(17-15-26)52-19-11-2/h10-11,14-17,20-21H,1-2,12-13,18-19,22-23H2,3-9H3,(H,43,48)(H2,42,44,45,49,50).

What are the key properties of 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?

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 has a molecular weight of 815.82 g/mol, XLogP of 8.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59340951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).