(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane

C150H167F2N13O31 — CID 163670867

IUPAC(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane
SMILESC.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](CC(=O)CCCNC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CN)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](CC(=O)CCCNC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)CC3.O=C(O)CCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C75H81FN6O15.C46H50FN5O9.C28H32N2O7.CH4/c1-3-75(93)59-41-64-72-57(45-82(64)73(91)58(59)46-97-74(75)92)70-51(23-26-56-47(2)60(76)42-62(80-72)71(56)70)40-54(84)18-11-32-77-66(87)29-27-65(86)61(39-48-13-5-4-6-14-48)79-68(89)28-24-55(85)43-78-67(88)31-34-95-36-38-96-37-35-94-33-12-19-53(83)25-30-69(90)81-44-52-17-8-7-15-49(52)21-22-50-16-9-10-20-63(50)81;1-3-46(60)33-20-37-43-31(23-52(37)44(58)32(33)24-61-45(46)59)41-27(11-13-30-25(2)34(47)21-36(51-43)42(30)41)19-28(53)10-7-17-49-39(56)16-14-38(55)35(18-26-8-5-4-6-9-26)50-40(57)15-12-29(54)22-48;31-26(29-14-16-36-18-20-37-19-17-35-15-13-28(33)34)11-12-27(32)30-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)30;/h4-10,13-17,20,41-42,51,61,93H,3,11-12,18-19,23-40,43-46H2,1-2H3,(H,77,87)(H,78,88)(H,79,89);4-6,8-9,20-21,27,35,60H,3,7,10-19,22-24,48H2,1-2H3,(H,49,56)(H,50,57);1-8H,11-21H2,(H,29,31)(H,33,34);1H4/t51-,61-,75+;27-,35-,46+;;/m11../s1
InChIKeyJCKCYXITNCFPBF-YAPAOHSESA-N
MW2686.04 g/mol
LogP14.26
Rot. Bonds68

About (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane

(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane (PubChem CID 163670867) has the molecular formula C150H167F2N13O31 and a molecular weight of 2686.04 g/mol. Its IUPAC name is (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane.

Molecular Properties

Compound Name(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane
PubChem CID163670867
Molecular FormulaC150H167F2N13O31
Molecular Weight2686.04 g/mol
Exact Mass2684.19
IUPAC Name(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane
SMILESC.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](CC(=O)CCCNC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CN)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](CC(=O)CCCNC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)CC3.O=C(O)CCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C75H81FN6O15.C46H50FN5O9.C28H32N2O7.CH4/c1-3-75(93)59-41-64-72-57(45-82(64)73(91)58(59)46-97-74(75)92)70-51(23-26-56-47(2)60(76)42-62(80-72)71(56)70)40-54(84)18-11-32-77-66(87)29-27-65(86)61(39-48-13-5-4-6-14-48)79-68(89)28-24-55(85)43-78-67(88)31-34-95-36-38-96-37-35-94-33-12-19-53(83)25-30-69(90)81-44-52-17-8-7-15-49(52)21-22-50-16-9-10-20-63(50)81;1-3-46(60)33-20-37-43-31(23-52(37)44(58)32(33)24-61-45(46)59)41-27(11-13-30-25(2)34(47)21-36(51-43)42(30)41)19-28(53)10-7-17-49-39(56)16-14-38(55)35(18-26-8-5-4-6-9-26)50-40(57)15-12-29(54)22-48;31-26(29-14-16-36-18-20-37-19-17-35-15-13-28(33)34)11-12-27(32)30-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)30;/h4-10,13-17,20,41-42,51,61,93H,3,11-12,18-19,23-40,43-46H2,1-2H3,(H,77,87)(H,78,88)(H,79,89);4-6,8-9,20-21,27,35,60H,3,7,10-19,22-24,48H2,1-2H3,(H,49,56)(H,50,57);1-8H,11-21H2,(H,29,31)(H,33,34);1H4/t51-,61-,75+;27-,35-,46+;;/m11../s1
InChIKeyJCKCYXITNCFPBF-YAPAOHSESA-N
XLogP14.26
TPSA616.25 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds68
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002686.04
LogP ≤ 514.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane?
The IUPAC name of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane (CID 163670867) is (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane.
What is the SMILES notation for (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane?
The canonical SMILES for (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane is C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](CC(=O)CCCNC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CN)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](CC(=O)CCCNC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)CC3.O=C(O)CCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane?
The InChIKey is JCKCYXITNCFPBF-YAPAOHSESA-N. The full InChI is InChI=1S/C75H81FN6O15.C46H50FN5O9.C28H32N2O7.CH4/c1-3-75(93)59-41-64-72-57(45-82(64)73(91)58(59)46-97-74(75)92)70-51(23-26-56-47(2)60(76)42-62(80-72)71(56)70)40-54(84)18-11-32-77-66(87)29-27-65(86)61(39-48-13-5-4-6-14-48)79-68(89)28-24-55(85)43-78-67(88)31-34-95-36-38-96-37-35-94-33-12-19-53(83)25-30-69(90)81-44-52-17-8-7-15-49(52)21-22-50-16-9-10-20-63(50)81;1-3-46(60)33-20-37-43-31(23-52(37)44(58)32(33)24-61-45(46)59)41-27(11-13-30-25(2)34(47)21-36(51-43)42(30)41)19-28(53)10-7-17-49-39(56)16-14-38(55)35(18-26-8-5-4-6-9-26)50-40(57)15-12-29(54)22-48;31-26(29-14-16-36-18-20-37-19-17-35-15-13-28(33)34)11-12-27(32)30-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)30;/h4-10,13-17,20,41-42,51,61,93H,3,11-12,18-19,23-40,43-46H2,1-2H3,(H,77,87)(H,78,88)(H,79,89);4-6,8-9,20-21,27,35,60H,3,7,10-19,22-24,48H2,1-2H3,(H,49,56)(H,50,57);1-8H,11-21H2,(H,29,31)(H,33,34);1H4/t51-,61-,75+;27-,35-,46+;;/m11../s1.
What are the key properties of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane?
(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane has a molecular weight of 2686.04 g/mol, XLogP of 14.26, 68 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;(5R)-5-[[5-[3-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoylamino]-4-oxopentanoyl]amino]-N-[5-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxopentyl]-4-oxo-6-phenylhexanamide;3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid;methane is sourced from PubChem (CID 163670867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).