4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid

C77H111N7O21 — CID 159682588

About 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid

4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid (PubChem CID 159682588) has the molecular formula C77H111N7O21 and a molecular weight of 1470.76 g/mol. Its IUPAC name is 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid
• PubChem CID: 159682588
• Molecular Formula: C77H111N7O21
• Molecular Weight: 1470.76 g/mol
• Exact Mass: 1469.78
• IUPAC Name: 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid
• SMILES: CCCC(=O)CC(CCCCNC(C)=O)C(=O)CC(CCCN=C(N)N)C(=O)CC(CC(N)=O)C(=O)CC(CC(N)=O)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCCNC(C)=O)C(=O)CC(C(=O)CC(CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)CC(Cc1ccc(O)cc1)C(C)=O)C(C)O
• InChI: InChI=1S/C77H111N7O21/c1-6-15-62(90)34-52(18-10-12-29-82-48(4)87)64(91)35-54(20-14-31-84-77(80)81)67(94)41-59(43-73(78)100)70(97)42-60(44-74(79)101)69(96)40-58(33-50-16-8-7-9-17-50)68(95)36-53(19-11-13-30-83-49(5)88)71(98)45-63(47(3)86)72(99)38-56(24-28-76(104)105)65(92)37-55(23-27-75(102)103)66(93)39-57(46(2)85)32-51-21-25-61(89)26-22-51/h7-9,16-17,21-22,25-26,47,52-60,63,86,89H,6,10-15,18-20,23-24,27-45H2,1-5H3,(H2,78,100)(H2,79,101)(H,82,87)(H,83,88)(H,102,103)(H,104,105)(H4,80,81,84)
• InChIKey: MXHGWQJQZVOTHN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 511.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 61
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.76
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid?

The IUPAC name of 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid (CID 159682588) is 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid.

What is the SMILES notation for 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid?

The canonical SMILES for 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid is CCCC(=O)CC(CCCCNC(C)=O)C(=O)CC(CCCN=C(N)N)C(=O)CC(CC(N)=O)C(=O)CC(CC(N)=O)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCCNC(C)=O)C(=O)CC(C(=O)CC(CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)CC(Cc1ccc(O)cc1)C(C)=O)C(C)O.

What is the InChIKey of 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid?

The InChIKey is MXHGWQJQZVOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H111N7O21/c1-6-15-62(90)34-52(18-10-12-29-82-48(4)87)64(91)35-54(20-14-31-84-77(80)81)67(94)41-59(43-73(78)100)70(97)42-60(44-74(79)101)69(96)40-58(33-50-16-8-7-9-17-50)68(95)36-53(19-11-13-30-83-49(5)88)71(98)45-63(47(3)86)72(99)38-56(24-28-76(104)105)65(92)37-55(23-27-75(102)103)66(93)39-57(46(2)85)32-51-21-25-61(89)26-22-51/h7-9,16-17,21-22,25-26,47,52-60,63,86,89H,6,10-15,18-20,23-24,27-45H2,1-5H3,(H2,78,100)(H2,79,101)(H,82,87)(H,83,88)(H,102,103)(H,104,105)(H4,80,81,84).

What are the key properties of 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid?

4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid has a molecular weight of 1470.76 g/mol, XLogP of 5.85, 61 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 159682588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).