(6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one

C70H84Cl2FN11O8 — CID 167630950

IUPAC(6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one
SMILES[C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCOCCOCCN1CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)CC1)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N
InChIInChI=1S/C70H84Cl2FN11O8/c1-9-92-61-43-50(68(2,3)4)18-24-56(61)64-77-69(5,48-14-19-51(71)20-15-48)70(6,49-16-21-52(72)22-17-49)84(64)67(87)81-31-29-80(30-32-81)33-35-89-37-39-91-41-40-90-38-36-88-34-26-54(85)12-10-28-83-65(75-7)62-47-42-60(63(74)76-45-47)82-27-11-13-59(82)57-44-53(73)23-25-55(57)66(86)79(8)46-58(62)78-83/h14-25,42-45,59H,9-13,26-41,46H2,1-6,8H3,(H2,74,76)/t59-,69+,70-/m1/s1
InChIKeyRMTVDTDCRPZDAG-RJYIOOMXSA-N
MW1297.41 g/mol
LogP12.28
Rot. Bonds24

About (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one

(6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one (PubChem CID 167630950) has the molecular formula C70H84Cl2FN11O8 and a molecular weight of 1297.41 g/mol. Its IUPAC name is (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one.

Molecular Properties

Compound Name(6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one
PubChem CID167630950
Molecular FormulaC70H84Cl2FN11O8
Molecular Weight1297.41 g/mol
Exact Mass1295.59
IUPAC Name(6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one
SMILES[C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCOCCOCCN1CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)CC1)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N
InChIInChI=1S/C70H84Cl2FN11O8/c1-9-92-61-43-50(68(2,3)4)18-24-56(61)64-77-69(5,48-14-19-51(71)20-15-48)70(6,49-16-21-52(72)22-17-49)84(64)67(87)81-31-29-80(30-32-81)33-35-89-37-39-91-41-40-90-38-36-88-34-26-54(85)12-10-28-83-65(75-7)62-47-42-60(63(74)76-45-47)82-27-11-13-59(82)57-44-53(73)23-25-55(57)66(86)79(8)46-58(62)78-83/h14-25,42-45,59H,9-13,26-41,46H2,1-6,8H3,(H2,74,76)/t59-,69+,70-/m1/s1
InChIKeyRMTVDTDCRPZDAG-RJYIOOMXSA-N
XLogP12.28
TPSA187.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.41
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one?
The IUPAC name of (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one (CID 167630950) is (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one.
What is the SMILES notation for (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one?
The canonical SMILES for (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one is [C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCOCCOCCN1CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)CC1)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.
What is the InChIKey of (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one?
The InChIKey is RMTVDTDCRPZDAG-RJYIOOMXSA-N. The full InChI is InChI=1S/C70H84Cl2FN11O8/c1-9-92-61-43-50(68(2,3)4)18-24-56(61)64-77-69(5,48-14-19-51(71)20-15-48)70(6,49-16-21-52(72)22-17-49)84(64)67(87)81-31-29-80(30-32-81)33-35-89-37-39-91-41-40-90-38-36-88-34-26-54(85)12-10-28-83-65(75-7)62-47-42-60(63(74)76-45-47)82-27-11-13-59(82)57-44-53(73)23-25-55(57)66(86)79(8)46-58(62)78-83/h14-25,42-45,59H,9-13,26-41,46H2,1-6,8H3,(H2,74,76)/t59-,69+,70-/m1/s1.
What are the key properties of (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one?
(6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one has a molecular weight of 1297.41 g/mol, XLogP of 12.28, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-24-amino-18-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-9-fluoro-19-isocyano-14-methyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one is sourced from PubChem (CID 167630950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).