3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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

C53H74F2N8O8 — CID 139554777

IUPAC3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(Cc3ccc(F)c(F)c3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C53H74F2N8O8/c1-30(2)22-40-50(67)60(10)34(9)53(70)71-46(18-15-21-56)49(66)59-42(24-32(5)6)52(69)61(11)44(25-33(7)8)47(64)58-41(23-31(3)4)51(68)62(12)45(48(65)57-40)27-36-29-63(43-17-14-13-16-37(36)43)28-35-19-20-38(54)39(55)26-35/h13-14,16-17,19-20,26,29-34,40-42,44-46H,15,18,22-25,27-28H2,1-12H3,(H,57,65)(H,58,64)(H,59,66)/t34-,40-,41-,42-,44-,45-,46+/m0/s1
InChIKeyCXAVGKIAXQESDN-LAIVGDQZSA-N
MW989.22 g/mol
LogP5.88
Rot. Bonds14

About 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 139554777) has the molecular formula C53H74F2N8O8 and a molecular weight of 989.22 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 CID139554777
Molecular FormulaC53H74F2N8O8
Molecular Weight989.22 g/mol
Exact Mass988.56
IUPAC Name3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(Cc3ccc(F)c(F)c3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C53H74F2N8O8/c1-30(2)22-40-50(67)60(10)34(9)53(70)71-46(18-15-21-56)49(66)59-42(24-32(5)6)52(69)61(11)44(25-33(7)8)47(64)58-41(23-31(3)4)51(68)62(12)45(48(65)57-40)27-36-29-63(43-17-14-13-16-37(36)43)28-35-19-20-38(54)39(55)26-35/h13-14,16-17,19-20,26,29-34,40-42,44-46H,15,18,22-25,27-28H2,1-12H3,(H,57,65)(H,58,64)(H,59,66)/t34-,40-,41-,42-,44-,45-,46+/m0/s1
InChIKeyCXAVGKIAXQESDN-LAIVGDQZSA-N
XLogP5.88
TPSA203.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.22
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 139554777) is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(Cc3ccc(F)c(F)c3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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 CXAVGKIAXQESDN-LAIVGDQZSA-N. The full InChI is InChI=1S/C53H74F2N8O8/c1-30(2)22-40-50(67)60(10)34(9)53(70)71-46(18-15-21-56)49(66)59-42(24-32(5)6)52(69)61(11)44(25-33(7)8)47(64)58-41(23-31(3)4)51(68)62(12)45(48(65)57-40)27-36-29-63(43-17-14-13-16-37(36)43)28-35-19-20-38(54)39(55)26-35/h13-14,16-17,19-20,26,29-34,40-42,44-46H,15,18,22-25,27-28H2,1-12H3,(H,57,65)(H,58,64)(H,59,66)/t34-,40-,41-,42-,44-,45-,46+/m0/s1.
What are the key properties of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 989.22 g/mol, XLogP of 5.88, 14 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)-14-[[1-[(3,4-difluorophenyl)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 139554777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).