N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide

C72H80N10O6S2 — CID 75060758

About N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide

N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide (PubChem CID 75060758) has the molecular formula C72H80N10O6S2 and a molecular weight of 1245.63 g/mol. Its IUPAC name is N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
• PubChem CID: 75060758
• Molecular Formula: C72H80N10O6S2
• Molecular Weight: 1245.63 g/mol
• Exact Mass: 1244.57
• IUPAC Name: N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(-c3ccc(C(=O)NC4CC(c5nc(-c6cccc(-c7ccccc7)c6)cs5)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C4)cc3)cc2)CC1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C(C)(C)C
• InChI: InChI=1S/C72H80N10O6S2/c1-43(73-9)63(83)79-61(71(3,4)5)69(87)81-39-55(37-59(81)67-77-57(41-89-67)53-25-17-23-51(35-53)45-19-13-11-14-20-45)75-65(85)49-31-27-47(28-32-49)48-29-33-50(34-30-48)66(86)76-56-38-60(82(40-56)70(88)62(72(6,7)8)80-64(84)44(2)74-10)68-78-58(42-90-68)54-26-18-24-52(36-54)46-21-15-12-16-22-46/h11-36,41-44,55-56,59-62,73-74H,37-40H2,1-10H3,(H,75,85)(H,76,86)(H,79,83)(H,80,84)
• InChIKey: ZGDDVTGCLCGLCR-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 206.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.63
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?

The IUPAC name of N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide (CID 75060758) is N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?

The canonical SMILES for N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(-c3ccc(C(=O)NC4CC(c5nc(-c6cccc(-c7ccccc7)c6)cs5)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C4)cc3)cc2)CC1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C(C)(C)C.

What is the InChIKey of N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?

The InChIKey is ZGDDVTGCLCGLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80N10O6S2/c1-43(73-9)63(83)79-61(71(3,4)5)69(87)81-39-55(37-59(81)67-77-57(41-89-67)53-25-17-23-51(35-53)45-19-13-11-14-20-45)75-65(85)49-31-27-47(28-32-49)48-29-33-50(34-30-48)66(86)76-56-38-60(82(40-56)70(88)62(72(6,7)8)80-64(84)44(2)74-10)68-78-58(42-90-68)54-26-18-24-52(36-54)46-21-15-12-16-22-46/h11-36,41-44,55-56,59-62,73-74H,37-40H2,1-10H3,(H,75,85)(H,76,86)(H,79,83)(H,80,84).

What are the key properties of N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?

N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide has a molecular weight of 1245.63 g/mol, XLogP of 11.36, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 75060758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).