3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide

C43H62N10O9 — CID 139504582

About 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide

3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide (PubChem CID 139504582) has the molecular formula C43H62N10O9 and a molecular weight of 863.03 g/mol. Its IUPAC name is 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide
• PubChem CID: 139504582
• Molecular Formula: C43H62N10O9
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.47
• IUPAC Name: 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide
• SMILES: CCCNC(=O)c1cccc(C(=O)NCCN(CCN)CCN(CCNC(=O)c2cccc(C(=O)NCCC)c2O)CCNC(=O)c2cccc(C(=O)NCCNC)c2O)c1O
• InChI: InChI=1S/C43H62N10O9/c1-4-16-46-38(57)29-9-6-12-32(35(29)54)41(60)49-20-24-52(23-15-44)27-28-53(25-21-50-42(61)33-13-7-10-30(36(33)55)39(58)47-17-5-2)26-22-51-43(62)34-14-8-11-31(37(34)56)40(59)48-19-18-45-3/h6-14,45,54-56H,4-5,15-28,44H2,1-3H3,(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,50,61)(H,51,62)
• InChIKey: PHWVGXZKEPFIFB-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 279.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide (CID 139504582) is 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cccc(C(=O)NCCN(CCN)CCN(CCNC(=O)c2cccc(C(=O)NCCC)c2O)CCNC(=O)c2cccc(C(=O)NCCNC)c2O)c1O.

What is the InChIKey of 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide?

The InChIKey is PHWVGXZKEPFIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N10O9/c1-4-16-46-38(57)29-9-6-12-32(35(29)54)41(60)49-20-24-52(23-15-44)27-28-53(25-21-50-42(61)33-13-7-10-30(36(33)55)39(58)47-17-5-2)26-22-51-43(62)34-14-8-11-31(37(34)56)40(59)48-19-18-45-3/h6-14,45,54-56H,4-5,15-28,44H2,1-3H3,(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,50,61)(H,51,62).

What are the key properties of 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide?

3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 863.03 g/mol, XLogP of 0.18, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 139504582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).