(3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide

C58H76N10O9 — CID 73354709

About (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide

(3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide (PubChem CID 73354709) has the molecular formula C58H76N10O9 and a molecular weight of 1057.31 g/mol. Its IUPAC name is (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide
• PubChem CID: 73354709
• Molecular Formula: C58H76N10O9
• Molecular Weight: 1057.31 g/mol
• Exact Mass: 1056.58
• IUPAC Name: (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C2CCCCC2)NC1=O
• InChI: InChI=1S/C58H76N10O9/c1-3-4-22-45(62-36(2)69)53(72)64-47-34-50(70)60-30-15-13-24-44(52(59)71)63-54(73)46(33-41-35-61-43-23-12-11-21-42(41)43)65-56(75)49-25-14-16-31-68(49)58(77)48(32-37-26-28-39(29-27-37)38-17-7-5-8-18-38)66-57(76)51(67-55(47)74)40-19-9-6-10-20-40/h5,7-8,11-12,17-18,21,23,26-29,35,40,44-49,51,61H,3-4,6,9-10,13-16,19-20,22,24-25,30-34H2,1-2H3,(H2,59,71)(H,60,70)(H,62,69)(H,63,73)(H,64,72)(H,65,75)(H,66,76)(H,67,74)/t44-,45-,46-,47-,48-,49-,51-/m0/s1
• InChIKey: FSSCMUHYLJNXAG-BHFWETOJSA-N
• XLogP: 3.88
• TPSA: 282.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.31
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide?

The IUPAC name of (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide (CID 73354709) is (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide.

What is the SMILES notation for (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide?

The canonical SMILES for (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C2CCCCC2)NC1=O.

What is the InChIKey of (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide?

The InChIKey is FSSCMUHYLJNXAG-BHFWETOJSA-N. The full InChI is InChI=1S/C58H76N10O9/c1-3-4-22-45(62-36(2)69)53(72)64-47-34-50(70)60-30-15-13-24-44(52(59)71)63-54(73)46(33-41-35-61-43-23-12-11-21-42(41)43)65-56(75)49-25-14-16-31-68(49)58(77)48(32-37-26-28-39(29-27-37)38-17-7-5-8-18-38)66-57(76)51(67-55(47)74)40-19-9-6-10-20-40/h5,7-8,11-12,17-18,21,23,26-29,35,40,44-49,51,61H,3-4,6,9-10,13-16,19-20,22,24-25,30-34H2,1-2H3,(H2,59,71)(H,60,70)(H,62,69)(H,63,73)(H,64,72)(H,65,75)(H,66,76)(H,67,74)/t44-,45-,46-,47-,48-,49-,51-/m0/s1.

What are the key properties of (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide?

(3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide has a molecular weight of 1057.31 g/mol, XLogP of 3.88, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide is sourced from PubChem (CID 73354709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).