1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C68H80N10O8 — CID 75060445

About 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 75060445) has the molecular formula C68H80N10O8 and a molecular weight of 1165.45 g/mol. Its IUPAC name is 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 75060445
• Molecular Formula: C68H80N10O8
• Molecular Weight: 1165.45 g/mol
• Exact Mass: 1164.62
• IUPAC Name: 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(C(c5ccccc5)c5ccccc5)co4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1c1nc(C(c2ccccc2)c2ccccc2)co1)C(C)(C)C
• InChI: InChI=1S/C68H80N10O8/c1-41(69-9)59(79)75-57(67(3,4)5)65(83)77-37-49(35-53(77)63-73-51(39-85-63)55(43-23-15-11-16-24-43)44-25-17-12-18-26-44)71-61(81)47-31-33-48(34-32-47)62(82)72-50-36-54(78(38-50)66(84)58(68(6,7)8)76-60(80)42(2)70-10)64-74-52(40-86-64)56(45-27-19-13-20-28-45)46-29-21-14-22-30-46/h11-34,39-42,49-50,53-58,69-70H,35-38H2,1-10H3,(H,71,81)(H,72,82)(H,75,79)(H,76,80)
• InChIKey: OFVVZSGLGGEFJY-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 233.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1165.45
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 75060445) is 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(C(c5ccccc5)c5ccccc5)co4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1c1nc(C(c2ccccc2)c2ccccc2)co1)C(C)(C)C.

What is the InChIKey of 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is OFVVZSGLGGEFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N10O8/c1-41(69-9)59(79)75-57(67(3,4)5)65(83)77-37-49(35-53(77)63-73-51(39-85-63)55(43-23-15-11-16-24-43)44-25-17-12-18-26-44)71-61(81)47-31-33-48(34-32-47)62(82)72-50-36-54(78(38-50)66(84)58(68(6,7)8)76-60(80)42(2)70-10)64-74-52(40-86-64)56(45-27-19-13-20-28-45)46-29-21-14-22-30-46/h11-34,39-42,49-50,53-58,69-70H,35-38H2,1-10H3,(H,71,81)(H,72,82)(H,75,79)(H,76,80).

What are the key properties of 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1165.45 g/mol, XLogP of 8.44, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[5-(4-benzhydryl-1,3-oxazol-2-yl)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 75060445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).