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

C49H79FN8O8 — CID 139554912

IUPAC3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
SMILESCCCC[C@@H](C)CC1NC(=O)[C@@H](CCC#N)OC(=O)C(C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@H](Cc2cncc(F)c2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O
InChIInChI=1S/C49H79FN8O8/c1-13-15-18-32(7)24-38-46(62)56(10)34(9)49(65)66-42(20-17-21-51)45(61)55-39(25-33(8)19-16-14-2)48(64)57(11)40(23-31(5)6)43(59)53-37(22-30(3)4)47(63)58(12)41(44(60)54-38)27-35-26-36(50)29-52-28-35/h26,28-34,37-42H,13-20,22-25,27H2,1-12H3,(H,53,59)(H,54,60)(H,55,61)/t32-,33-,34?,37+,38+,39?,40+,41+,42-/m1/s1
InChIKeyZZEPCRLUSXLQSW-KUGDMRPHSA-N
MW927.22 g/mol
LogP5.47
Rot. Bonds18

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

3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (PubChem CID 139554912) has the molecular formula C49H79FN8O8 and a molecular weight of 927.22 g/mol. Its IUPAC name is 3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
PubChem CID139554912
Molecular FormulaC49H79FN8O8
Molecular Weight927.22 g/mol
Exact Mass926.60
IUPAC Name3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
SMILESCCCC[C@@H](C)CC1NC(=O)[C@@H](CCC#N)OC(=O)C(C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@H](Cc2cncc(F)c2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O
InChIInChI=1S/C49H79FN8O8/c1-13-15-18-32(7)24-38-46(62)56(10)34(9)49(65)66-42(20-17-21-51)45(61)55-39(25-33(8)19-16-14-2)48(64)57(11)40(23-31(5)6)43(59)53-37(22-30(3)4)47(63)58(12)41(44(60)54-38)27-35-26-36(50)29-52-28-35/h26,28-34,37-42H,13-20,22-25,27H2,1-12H3,(H,53,59)(H,54,60)(H,55,61)/t32-,33-,34?,37+,38+,39?,40+,41+,42-/m1/s1
InChIKeyZZEPCRLUSXLQSW-KUGDMRPHSA-N
XLogP5.47
TPSA211.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.22
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (CID 139554912) is 3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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](C)CC1NC(=O)[C@@H](CCC#N)OC(=O)C(C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@H](Cc2cncc(F)c2)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,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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 ZZEPCRLUSXLQSW-KUGDMRPHSA-N. The full InChI is InChI=1S/C49H79FN8O8/c1-13-15-18-32(7)24-38-46(62)56(10)34(9)49(65)66-42(20-17-21-51)45(61)55-39(25-33(8)19-16-14-2)48(64)57(11)40(23-31(5)6)43(59)53-37(22-30(3)4)47(63)58(12)41(44(60)54-38)27-35-26-36(50)29-52-28-35/h26,28-34,37-42H,13-20,22-25,27H2,1-12H3,(H,53,59)(H,54,60)(H,55,61)/t32-,33-,34?,37+,38+,39?,40+,41+,42-/m1/s1.
What are the key properties of 3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?
3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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 927.22 g/mol, XLogP of 5.47, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,8S,11S,14S,17S)-14-[(5-fluoro-3-pyridinyl)methyl]-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(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 139554912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).