1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C28H40N6O2S — CID 171105371

About 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171105371) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105371
• Molecular Formula: C28H40N6O2S
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CN)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C28H40N6O2S/c1-17-24(37-16-32-17)20-11-9-19(10-12-20)22(14-29)33-26(35)23-6-5-13-34(23)27(36)25(28(2,3)4)31-15-21(30)18-7-8-18/h9-12,15-16,18,22-23,25,31H,5-8,13-14,29-30H2,1-4H3,(H,33,35)/b21-15-
• InChIKey: JMZYQOCIOSASJK-QNGOZBTKSA-N
• XLogP: 3.44
• TPSA: 126.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171105371) is 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CN)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JMZYQOCIOSASJK-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H40N6O2S/c1-17-24(37-16-32-17)20-11-9-19(10-12-20)22(14-29)33-26(35)23-6-5-13-34(23)27(36)25(28(2,3)4)31-15-21(30)18-7-8-18/h9-12,15-16,18,22-23,25,31H,5-8,13-14,29-30H2,1-4H3,(H,33,35)/b21-15-.

What are the key properties of 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 524.74 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).