N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)

C74H95N9O16S2 — CID 57407717

About N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid) (PubChem CID 57407717) has the molecular formula C74H95N9O16S2 and a molecular weight of 1430.75 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid).

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)
• PubChem CID: 57407717
• Molecular Formula: C74H95N9O16S2
• Molecular Weight: 1430.75 g/mol
• Exact Mass: 1429.63
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C60H79N9O10.2C7H8O3S/c1-3-4-5-8-35-79-47-29-25-43(26-30-47)41-19-17-40(18-20-41)42-21-23-44(24-22-42)54(72)64-48-12-9-33-63-57(75)52-36-45(62)37-69(52)59(77)50(11-6-7-32-61)66-55(73)49(31-16-39-14-27-46(71)28-15-39)65-58(76)51-13-10-34-68(51)60(78)53(38(2)70)67-56(48)74;2*1-6-2-4-7(5-3-6)11(8,9)10/h14-15,17-30,38,45,48-53,70-71H,3-13,16,31-37,61-62H2,1-2H3,(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74);2*2-5H,1H3,(H,8,9,10)/t38-,45+,48+,49+,50+,51+,52+,53+;;/m1../s1
• InChIKey: DMSOJZDIBSHURP-LWNIVYDBSA-N
• XLogP: 6.69
• TPSA: 396.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1430.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid) (CID 57407717) is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid).

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid) is CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)?

The InChIKey is DMSOJZDIBSHURP-LWNIVYDBSA-N. The full InChI is InChI=1S/C60H79N9O10.2C7H8O3S/c1-3-4-5-8-35-79-47-29-25-43(26-30-47)41-19-17-40(18-20-41)42-21-23-44(24-22-42)54(72)64-48-12-9-33-63-57(75)52-36-45(62)37-69(52)59(77)50(11-6-7-32-61)66-55(73)49(31-16-39-14-27-46(71)28-15-39)65-58(76)51-13-10-34-68(51)60(78)53(38(2)70)67-56(48)74;2*1-6-2-4-7(5-3-6)11(8,9)10/h14-15,17-30,38,45,48-53,70-71H,3-13,16,31-37,61-62H2,1-2H3,(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74);2*2-5H,1H3,(H,8,9,10)/t38-,45+,48+,49+,50+,51+,52+,53+;;/m1../s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)?

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid) has a molecular weight of 1430.75 g/mol, XLogP of 6.69, 20 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 57407717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).