(6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

C58H69N11O9 — CID 157418329

About (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

(6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (PubChem CID 157418329) has the molecular formula C58H69N11O9 and a molecular weight of 1064.26 g/mol. Its IUPAC name is (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• PubChem CID: 157418329
• Molecular Formula: C58H69N11O9
• Molecular Weight: 1064.26 g/mol
• Exact Mass: 1063.53
• IUPAC Name: (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• SMILES: CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)CNC(=O)[C@@H](C(C)(C)C)CC(=O)[C@@H](Cc2ccc(Oc3ccccc3)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C58H69N11O9/c1-35-18-20-37(21-19-35)28-48-55(75)64-46(53(59)73)17-11-12-26-69-34-40(67-68-69)30-50(62-36(2)70)57(77)66-49(29-39-32-60-45-16-10-9-15-43(39)45)56(76)65-47(27-38-22-24-42(25-23-38)78-41-13-7-6-8-14-41)51(71)31-44(58(3,4)5)54(74)61-33-52(72)63-48/h6-10,13-16,18-25,32,34,44,46-50,60H,11-12,17,26-31,33H2,1-5H3,(H2,59,73)(H,61,74)(H,62,70)(H,63,72)(H,64,75)(H,65,76)(H,66,77)/t44-,46-,47+,48+,49+,50-/m0/s1
• InChIKey: IOKKSWGIGWWLJC-YLVFOMOMSA-N
• XLogP: 3.98
• TPSA: 290.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.26
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The IUPAC name of (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (CID 157418329) is (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

What is the SMILES notation for (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The canonical SMILES for (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)CNC(=O)[C@@H](C(C)(C)C)CC(=O)[C@@H](Cc2ccc(Oc3ccccc3)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The InChIKey is IOKKSWGIGWWLJC-YLVFOMOMSA-N. The full InChI is InChI=1S/C58H69N11O9/c1-35-18-20-37(21-19-35)28-48-55(75)64-46(53(59)73)17-11-12-26-69-34-40(67-68-69)30-50(62-36(2)70)57(77)66-49(29-39-32-60-45-16-10-9-15-43(39)45)56(76)65-47(27-38-22-24-42(25-23-38)78-41-13-7-6-8-14-41)51(71)31-44(58(3,4)5)54(74)61-33-52(72)63-48/h6-10,13-16,18-25,32,34,44,46-50,60H,11-12,17,26-31,33H2,1-5H3,(H2,59,73)(H,61,74)(H,62,70)(H,63,72)(H,64,75)(H,65,76)(H,66,77)/t44-,46-,47+,48+,49+,50-/m0/s1.

What are the key properties of (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

(6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide has a molecular weight of 1064.26 g/mol, XLogP of 3.98, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is sourced from PubChem (CID 157418329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).