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

C54H76N10O12 — CID 123974808

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

1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 123974808) has the molecular formula C54H76N10O12 and a molecular weight of 1057.26 g/mol. Its IUPAC name is 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 123974808
• Molecular Formula: C54H76N10O12
• Molecular Weight: 1057.26 g/mol
• Exact Mass: 1056.56
• IUPAC Name: 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cccc(C(=O)NC3CC(C(=O)NCCc4ccc(O)c(O)c4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)CC1C(=O)NCCc1ccc(O)c(O)c1)C(C)(C)C
• InChI: InChI=1S/C54H76N10O12/c1-29(55-9)45(69)61-43(53(3,4)5)51(75)63-27-35(25-37(63)49(73)57-20-18-31-14-16-39(65)41(67)22-31)59-47(71)33-12-11-13-34(24-33)48(72)60-36-26-38(50(74)58-21-19-32-15-17-40(66)42(68)23-32)64(28-36)52(76)44(54(6,7)8)62-46(70)30(2)56-10/h11-17,22-24,29-30,35-38,43-44,55-56,65-68H,18-21,25-28H2,1-10H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,61,69)(H,62,70)
• InChIKey: ZHCQGDWVUDNVCD-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 320.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.26
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 123974808) is 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cccc(C(=O)NC3CC(C(=O)NCCc4ccc(O)c(O)c4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)CC1C(=O)NCCc1ccc(O)c(O)c1)C(C)(C)C.

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

The InChIKey is ZHCQGDWVUDNVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N10O12/c1-29(55-9)45(69)61-43(53(3,4)5)51(75)63-27-35(25-37(63)49(73)57-20-18-31-14-16-39(65)41(67)22-31)59-47(71)33-12-11-13-34(24-33)48(72)60-36-26-38(50(74)58-21-19-32-15-17-40(66)42(68)23-32)64(28-36)52(76)44(54(6,7)8)62-46(70)30(2)56-10/h11-17,22-24,29-30,35-38,43-44,55-56,65-68H,18-21,25-28H2,1-10H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,61,69)(H,62,70).

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

1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1057.26 g/mol, XLogP of 0.90, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123974808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).