tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane

C32H42ClN5O6S — CID 143507108

About tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane

tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane (PubChem CID 143507108) has the molecular formula C32H42ClN5O6S and a molecular weight of 660.24 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane
• PubChem CID: 143507108
• Molecular Formula: C32H42ClN5O6S
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.25
• IUPAC Name: tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane
• SMILES: CC.COc1ccc(C(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)Nc2nc(-c3ccc(Cl)s3)cn2CC#N)C(C)C)cc1OC
• InChI: InChI=1S/C30H36ClN5O6S.C2H6/c1-18(2)36(17-26(37)34-29-33-21(16-35(29)13-12-32)24-10-11-25(31)43-24)28(39)20(15-27(38)42-30(3,4)5)19-8-9-22(40-6)23(14-19)41-7;1-2/h8-11,14,16,18,20H,13,15,17H2,1-7H3,(H,33,34,37);1-2H3
• InChIKey: SYESJHAOAPRIBU-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 135.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane?

The IUPAC name of tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane (CID 143507108) is tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane.

What is the SMILES notation for tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane?

The canonical SMILES for tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane is CC.COc1ccc(C(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)Nc2nc(-c3ccc(Cl)s3)cn2CC#N)C(C)C)cc1OC.

What is the InChIKey of tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane?

The InChIKey is SYESJHAOAPRIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O6S.C2H6/c1-18(2)36(17-26(37)34-29-33-21(16-35(29)13-12-32)24-10-11-25(31)43-24)28(39)20(15-27(38)42-30(3,4)5)19-8-9-22(40-6)23(14-19)41-7;1-2/h8-11,14,16,18,20H,13,15,17H2,1-7H3,(H,33,34,37);1-2H3.

What are the key properties of tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane?

tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane has a molecular weight of 660.24 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[4-(5-chlorothiophen-2-yl)-1-(cyanomethyl)imidazol-2-yl]amino]-2-oxoethyl]-propan-2-ylamino]-3-(3,4-dimethoxyphenyl)-4-oxobutanoate;ethane is sourced from PubChem (CID 143507108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).