1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C65H74N10O6S2 — CID 90696263

About 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 90696263) has the molecular formula C65H74N10O6S2 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 90696263
• Molecular Formula: C65H74N10O6S2
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1154.52
• IUPAC Name: 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccccc5-c5ccccc5)cs4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1c1nc(-c2ccccc2-c2ccccc2)cs1)C(C)(C)C
• InChI: InChI=1S/C65H74N10O6S2/c1-39(67-9)57(77)73-56(65(5,6)7)63(81)75-36-45(33-53(75)61-71-51(38-83-61)49-27-19-17-25-47(49)41-22-14-11-15-23-41)69-59(79)43-30-28-42(29-31-43)58(78)68-44-32-52(74(35-44)62(80)55(64(2,3)4)72-54(76)34-66-8)60-70-50(37-82-60)48-26-18-16-24-46(48)40-20-12-10-13-21-40/h10-31,37-39,44-45,52-53,55-56,66-67H,32-36H2,1-9H3,(H,68,78)(H,69,79)(H,72,76)(H,73,77)
• InChIKey: TWSDYSNJNGUJSB-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 206.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 90696263) is 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccccc5-c5ccccc5)cs4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1c1nc(-c2ccccc2-c2ccccc2)cs1)C(C)(C)C.

What is the InChIKey of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is TWSDYSNJNGUJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74N10O6S2/c1-39(67-9)57(77)73-56(65(5,6)7)63(81)75-36-45(33-53(75)61-71-51(38-83-61)49-27-19-17-25-47(49)41-22-14-11-15-23-41)69-59(79)43-30-28-42(29-31-43)58(78)68-44-32-52(74(35-44)62(80)55(64(2,3)4)72-54(76)34-66-8)60-70-50(37-82-60)48-26-18-16-24-46(48)40-20-12-10-13-21-40/h10-31,37-39,44-45,52-53,55-56,66-67H,32-36H2,1-9H3,(H,68,78)(H,69,79)(H,72,76)(H,73,77).

What are the key properties of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1155.50 g/mol, XLogP of 9.30, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 90696263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).