5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide

C75H119N11O18 — CID 148703645

About 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide

5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide (PubChem CID 148703645) has the molecular formula C75H119N11O18 and a molecular weight of 1462.84 g/mol. Its IUPAC name is 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide
• PubChem CID: 148703645
• Molecular Formula: C75H119N11O18
• Molecular Weight: 1462.84 g/mol
• Exact Mass: 1461.87
• IUPAC Name: 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide
• SMILES: CCCCN(CCCC(=O)COCCOC)CCNCCN(CCCC(=O)COCCOC)CCN(CCNCCN(CCNC)CCNC(=O)C(CC(=O)C(N)Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1)CCNC(=O)C(CC(=O)C(N)Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C75H119N11O18/c1-5-6-26-83(27-7-9-60(87)52-103-40-38-101-3)30-20-79-21-31-84(28-8-10-61(88)53-104-41-39-102-4)36-37-86(35-25-82-75(100)59(43-55-12-16-65(90)71(96)47-55)51-69(94)63(77)45-57-14-18-67(92)73(98)49-57)33-23-80-22-32-85(29-19-78-2)34-24-81-74(99)58(42-54-11-15-64(89)70(95)46-54)50-68(93)62(76)44-56-13-17-66(91)72(97)48-56/h11-18,46-49,58-59,62-63,78-80,89-92,95-98H,5-10,19-45,50-53,76-77H2,1-4H3,(H,81,99)(H,82,100)
• InChIKey: NVVSGZIABIDTSU-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 426.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 61
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.84
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide?

The IUPAC name of 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide (CID 148703645) is 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide.

What is the SMILES notation for 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide?

The canonical SMILES for 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide is CCCCN(CCCC(=O)COCCOC)CCNCCN(CCCC(=O)COCCOC)CCN(CCNCCN(CCNC)CCNC(=O)C(CC(=O)C(N)Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1)CCNC(=O)C(CC(=O)C(N)Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1.

What is the InChIKey of 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide?

The InChIKey is NVVSGZIABIDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H119N11O18/c1-5-6-26-83(27-7-9-60(87)52-103-40-38-101-3)30-20-79-21-31-84(28-8-10-61(88)53-104-41-39-102-4)36-37-86(35-25-82-75(100)59(43-55-12-16-65(90)71(96)47-55)51-69(94)63(77)45-57-14-18-67(92)73(98)49-57)33-23-80-22-32-85(29-19-78-2)34-24-81-74(99)58(42-54-11-15-64(89)70(95)46-54)50-68(93)62(76)44-56-13-17-66(91)72(97)48-56/h11-18,46-49,58-59,62-63,78-80,89-92,95-98H,5-10,19-45,50-53,76-77H2,1-4H3,(H,81,99)(H,82,100).

What are the key properties of 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide?

5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide has a molecular weight of 1462.84 g/mol, XLogP of 2.07, 61 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide is sourced from PubChem (CID 148703645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).