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

C64H96N10O10 — CID 75092967

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

1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 75092967) has the molecular formula C64H96N10O10 and a molecular weight of 1165.53 g/mol. Its IUPAC name is 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 75092967
• Molecular Formula: C64H96N10O10
• Molecular Weight: 1165.53 g/mol
• Exact Mass: 1164.73
• IUPAC Name: 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCCC(C)C)c4ccccc4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1C(=O)NC(COCCC(C)C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C64H96N10O10/c1-39(2)29-31-83-37-49(43-21-17-15-18-22-43)69-59(79)51-33-47(35-73(51)61(81)53(63(7,8)9)71-55(75)41(5)65-13)67-57(77)45-25-27-46(28-26-45)58(78)68-48-34-52(74(36-48)62(82)54(64(10,11)12)72-56(76)42(6)66-14)60(80)70-50(38-84-32-30-40(3)4)44-23-19-16-20-24-44/h15-28,39-42,47-54,65-66H,29-38H2,1-14H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)
• InChIKey: BEVQOQFMRBAEKP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 257.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1165.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 75092967) is 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

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

The canonical SMILES for 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCCC(C)C)c4ccccc4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1C(=O)NC(COCCC(C)C)c1ccccc1)C(C)(C)C.

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

The InChIKey is BEVQOQFMRBAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N10O10/c1-39(2)29-31-83-37-49(43-21-17-15-18-22-43)69-59(79)51-33-47(35-73(51)61(81)53(63(7,8)9)71-55(75)41(5)65-13)67-57(77)45-25-27-46(28-26-45)58(78)68-48-34-52(74(36-48)62(82)54(64(10,11)12)72-56(76)42(6)66-14)60(80)70-50(38-84-32-30-40(3)4)44-23-19-16-20-24-44/h15-28,39-42,47-54,65-66H,29-38H2,1-14H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76).

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

1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1165.53 g/mol, XLogP of 5.20, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 75092967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).