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

C54H78N8O9 — CID 155767535

IUPAC3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
SMILESCOc1ccc(Cn2cc(C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](CCC#N)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3C)c3ccccc32)cc1
InChIInChI=1S/C54H78N8O9/c1-32(2)25-41-51(66)59(10)36(9)54(69)71-47(19-16-24-55)50(65)58-43(27-34(5)6)53(68)60(11)45(28-35(7)8)48(63)57-42(26-33(3)4)52(67)61(12)46(49(64)56-41)29-38-31-62(44-18-15-14-17-40(38)44)30-37-20-22-39(70-13)23-21-37/h14-15,17-18,20-23,31-36,41-43,45-47H,16,19,25-30H2,1-13H3,(H,56,64)(H,57,63)(H,58,65)/t36-,41-,42-,43-,45-,46-,47+/m0/s1
InChIKeyICHPNIHTFHXLLF-LOSDRIJJSA-N
MW983.26 g/mol
LogP5.61
Rot. Bonds15

About 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (PubChem CID 155767535) has the molecular formula C54H78N8O9 and a molecular weight of 983.26 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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 Name3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
PubChem CID155767535
Molecular FormulaC54H78N8O9
Molecular Weight983.26 g/mol
Exact Mass982.59
IUPAC Name3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
SMILESCOc1ccc(Cn2cc(C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](CCC#N)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3C)c3ccccc32)cc1
InChIInChI=1S/C54H78N8O9/c1-32(2)25-41-51(66)59(10)36(9)54(69)71-47(19-16-24-55)50(65)58-43(27-34(5)6)53(68)60(11)45(28-35(7)8)48(63)57-42(26-33(3)4)52(67)61(12)46(49(64)56-41)29-38-31-62(44-18-15-14-17-40(38)44)30-37-20-22-39(70-13)23-21-37/h14-15,17-18,20-23,31-36,41-43,45-47H,16,19,25-30H2,1-13H3,(H,56,64)(H,57,63)(H,58,65)/t36-,41-,42-,43-,45-,46-,47+/m0/s1
InChIKeyICHPNIHTFHXLLF-LOSDRIJJSA-N
XLogP5.61
TPSA212.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.26
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (CID 155767535) is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is COc1ccc(Cn2cc(C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](CCC#N)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3C)c3ccccc32)cc1.
What is the InChIKey of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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 ICHPNIHTFHXLLF-LOSDRIJJSA-N. The full InChI is InChI=1S/C54H78N8O9/c1-32(2)25-41-51(66)59(10)36(9)54(69)71-47(19-16-24-55)50(65)58-43(27-34(5)6)53(68)60(11)45(28-35(7)8)48(63)57-42(26-33(3)4)52(67)61(12)46(49(64)56-41)29-38-31-62(44-18-15-14-17-40(38)44)30-37-20-22-39(70-13)23-21-37/h14-15,17-18,20-23,31-36,41-43,45-47H,16,19,25-30H2,1-13H3,(H,56,64)(H,57,63)(H,58,65)/t36-,41-,42-,43-,45-,46-,47+/m0/s1.
What are the key properties of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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 983.26 g/mol, XLogP of 5.61, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(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 155767535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).