(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C43H53N9O7S2 — CID 11125778

About (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 11125778) has the molecular formula C43H53N9O7S2 and a molecular weight of 872.09 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 11125778
• Molecular Formula: C43H53N9O7S2
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.35
• IUPAC Name: (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C43H53N9O7S2/c1-26(53)47-37-25-61-60-24-36(38(45)54)52-41(57)34(21-28-14-6-3-7-15-28)49-39(55)32(18-10-11-19-44)48-42(58)35(22-29-23-46-31-17-9-8-16-30(29)31)51-40(56)33(50-43(37)59)20-27-12-4-2-5-13-27/h2-9,12-17,23,32-37,46H,10-11,18-22,24-25,44H2,1H3,(H2,45,54)(H,47,53)(H,48,58)(H,49,55)(H,50,59)(H,51,56)(H,52,57)/t32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: PRZDRTMXFMEFAP-DUGSHLAESA-N
• XLogP: 1.13
• TPSA: 259.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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 (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 11125778) is (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is PRZDRTMXFMEFAP-DUGSHLAESA-N. The full InChI is InChI=1S/C43H53N9O7S2/c1-26(53)47-37-25-61-60-24-36(38(45)54)52-41(57)34(21-28-14-6-3-7-15-28)49-39(55)32(18-10-11-19-44)48-42(58)35(22-29-23-46-31-17-9-8-16-30(29)31)51-40(56)33(50-43(37)59)20-27-12-4-2-5-13-27/h2-9,12-17,23,32-37,46H,10-11,18-22,24-25,44H2,1H3,(H2,45,54)(H,47,53)(H,48,58)(H,49,55)(H,50,59)(H,51,56)(H,52,57)/t32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 872.09 g/mol, XLogP of 1.13, 12 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 11125778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).