(1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone

C40H53N9O8S2 — CID 72736439

About (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone

(1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone (PubChem CID 72736439) has the molecular formula C40H53N9O8S2 and a molecular weight of 852.05 g/mol. Its IUPAC name is (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone.

Molecular Properties

• Compound Name: (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone
• PubChem CID: 72736439
• Molecular Formula: C40H53N9O8S2
• Molecular Weight: 852.05 g/mol
• Exact Mass: 851.35
• IUPAC Name: (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC1=O)C(=O)N2
• InChI: InChI=1S/C40H53N9O8S2/c1-22(2)15-29-35(52)43-19-34(51)44-32-20-58-59-21-33(49-39(32)56)40(57)48-31(17-24-18-42-27-8-4-3-7-26(24)27)38(55)47-30(16-23-10-12-25(50)13-11-23)37(54)45-28(36(53)46-29)9-5-6-14-41/h3-4,7-8,10-13,18,22,28-33,42,50H,5-6,9,14-17,19-21,41H2,1-2H3,(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,47,55)(H,48,57)(H,49,56)/t28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: CXMBMZRHICHIAG-FSJACQRISA-N
• XLogP: 0.27
• TPSA: 265.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.05
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone?

The IUPAC name of (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone (CID 72736439) is (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone.

What is the SMILES notation for (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone?

The canonical SMILES for (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC1=O)C(=O)N2.

What is the InChIKey of (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone?

The InChIKey is CXMBMZRHICHIAG-FSJACQRISA-N. The full InChI is InChI=1S/C40H53N9O8S2/c1-22(2)15-29-35(52)43-19-34(51)44-32-20-58-59-21-33(49-39(32)56)40(57)48-31(17-24-18-42-27-8-4-3-7-26(24)27)38(55)47-30(16-23-10-12-25(50)13-11-23)37(54)45-28(36(53)46-29)9-5-6-14-41/h3-4,7-8,10-13,18,22,28-33,42,50H,5-6,9,14-17,19-21,41H2,1-2H3,(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,47,55)(H,48,57)(H,49,56)/t28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone?

(1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone has a molecular weight of 852.05 g/mol, XLogP of 0.27, 10 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone is sourced from PubChem (CID 72736439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).