3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile

C54H78N8O8 — CID 160516529

About 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile

3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (PubChem CID 160516529) has the molecular formula C54H78N8O8 and a molecular weight of 967.27 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• PubChem CID: 160516529
• Molecular Formula: C54H78N8O8
• Molecular Weight: 967.27 g/mol
• Exact Mass: 966.59
• IUPAC Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• SMILES: CCCC[C@@H]1NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(Cc3ccc(C)cc3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C54H78N8O8/c1-13-14-19-41-51(66)60(11)45(29-35(6)7)48(63)58-43(28-34(4)5)53(68)61(12)46(30-39-32-62(44-20-16-15-18-40(39)44)31-38-24-22-36(8)23-25-38)49(64)57-42(27-33(2)3)52(67)59(10)37(9)54(69)70-47(21-17-26-55)50(65)56-41/h15-16,18,20,22-25,32-35,37,41-43,45-47H,13-14,17,19,21,27-31H2,1-12H3,(H,56,65)(H,57,64)(H,58,63)/t37-,41-,42-,43-,45-,46-,47+/m0/s1
• InChIKey: QTSPRZZMDKLPAO-XFSYDFPZSA-N
• XLogP: 6.05
• TPSA: 203.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.27
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (CID 160516529) is 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile.

What is the SMILES notation for 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The canonical SMILES for 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is CCCC[C@@H]1NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(Cc3ccc(C)cc3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The InChIKey is QTSPRZZMDKLPAO-XFSYDFPZSA-N. The full InChI is InChI=1S/C54H78N8O8/c1-13-14-19-41-51(66)60(11)45(29-35(6)7)48(63)58-43(28-34(4)5)53(68)61(12)46(30-39-32-62(44-20-16-15-18-40(39)44)31-38-24-22-36(8)23-25-38)49(64)57-42(27-33(2)3)52(67)59(10)37(9)54(69)70-47(21-17-26-55)50(65)56-41/h15-16,18,20,22-25,32-35,37,41-43,45-47H,13-14,17,19,21,27-31H2,1-12H3,(H,56,65)(H,57,64)(H,58,63)/t37-,41-,42-,43-,45-,46-,47+/m0/s1.

What are the key properties of 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile has a molecular weight of 967.27 g/mol, XLogP of 6.05, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is sourced from PubChem (CID 160516529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).