4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide

C30H33Cl2N5O3S — CID 98091994

About 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98091994) has the molecular formula C30H33Cl2N5O3S and a molecular weight of 614.60 g/mol. Its IUPAC name is 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98091994
• Molecular Formula: C30H33Cl2N5O3S
• Molecular Weight: 614.60 g/mol
• Exact Mass: 613.17
• IUPAC Name: 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
• SMILES: Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H33Cl2N5O3S/c31-19-12-10-18(11-13-19)26(29(39)35-22-8-4-5-9-22)37(23-16-14-20(32)15-17-23)30(40)27-24(33)25(36-41-27)28(38)34-21-6-2-1-3-7-21/h10-17,21-22,26H,1-9,33H2,(H,34,38)(H,35,39)/t26-/m1/s1
• InChIKey: KUMYKHQJRPKFQP-AREMUKBSSA-N
• XLogP: 6.54
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide (CID 98091994) is 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1.

What is the InChIKey of 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is KUMYKHQJRPKFQP-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3S/c31-19-12-10-18(11-13-19)26(29(39)35-22-8-4-5-9-22)37(23-16-14-20(32)15-17-23)30(40)27-24(33)25(36-41-27)28(38)34-21-6-2-1-3-7-21/h10-17,21-22,26H,1-9,33H2,(H,34,38)(H,35,39)/t26-/m1/s1.

What are the key properties of 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 614.60 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98091994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).