(3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone

C232H234N24O38 — CID 157436081

IUPAC(3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone
SMILESCC(=O)CCCNCc1ccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4ccc(CCCCNC(C)=O)c(OCc5cncc(C#N)c5)c4)cccc32)cc1OCc1cncc(C#N)c1.COc1ccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4ccc(OC)c(CNC[C@@H](O)CC(=O)O)c4)cccc32)cc1CCC[C@@H](O)CC(=O)O.N#Cc1cncc(COc2ccc(C(=O)N3CCc4c(-c5cccc6c5CCN6C(=O)c5ccc(OCc6cncc(C#N)c6)c(CNC[C@@H](O)CC(=O)O)c5)cccc43)cc2CCC[C@@H](O)CC(=O)O)c1.O=C(O)C[C@H](O)CCCc1cccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4cccc(CNC[C@@H](O)CC(=O)O)c4)cccc32)c1.O=C(c1cccc(CCCCO)c1)N1CCc2c(-c3cccc4c3CCN4C(=O)c3cccc(CNCCO)c3)cccc21
InChIInChI=1S/C56H54N8O6.C55H51N7O10.C43H47N3O10.C41H43N3O8.C37H39N3O4/c1-37(65)8-7-20-59-34-46-17-16-45(27-54(46)70-36-42-25-40(29-58)31-61-33-42)56(68)64-23-19-50-48(11-6-13-52(50)64)47-10-5-12-51-49(47)18-22-63(51)55(67)44-15-14-43(9-3-4-21-62-38(2)66)53(26-44)69-35-41-24-39(28-57)30-60-32-41;56-24-34-18-36(28-58-26-34)32-71-50-12-10-39(20-38(50)4-1-5-42(63)22-52(65)66)54(69)61-16-14-46-44(6-2-8-48(46)61)45-7-3-9-49-47(45)15-17-62(49)55(70)40-11-13-51(72-33-37-19-35(25-57)27-59-29-37)41(21-40)30-60-31-43(64)23-53(67)68;1-55-38-14-12-27(20-26(38)6-3-7-30(47)22-40(49)50)42(53)45-18-16-34-32(8-4-10-36(34)45)33-9-5-11-37-35(33)17-19-46(37)43(54)28-13-15-39(56-2)29(21-28)24-44-25-31(48)23-41(51)52;45-30(22-38(47)48)11-3-7-26-6-1-9-28(20-26)40(51)43-18-16-34-32(12-4-14-36(34)43)33-13-5-15-37-35(33)17-19-44(37)41(52)29-10-2-8-27(21-29)24-42-25-31(46)23-39(49)50;41-21-2-1-7-26-8-3-10-28(23-26)36(43)39-19-16-32-30(12-5-14-34(32)39)31-13-6-15-35-33(31)17-20-40(35)37(44)29-11-4-9-27(24-29)25-38-18-22-42/h5-6,10-17,24-27,30-33,59H,3-4,7-9,18-23,34-36H2,1-2H3,(H,62,66);2-3,6-13,18-21,26-29,42-43,60,63-64H,1,4-5,14-17,22-23,30-33H2,(H,65,66)(H,67,68);4-5,8-15,20-21,30-31,44,47-48H,3,6-7,16-19,22-25H2,1-2H3,(H,49,50)(H,51,52);1-2,4-6,8-10,12-15,20-21,30-31,42,45-46H,3,7,11,16-19,22-25H2,(H,47,48)(H,49,50);3-6,8-15,23-24,38,41-42H,1-2,7,16-22,25H2/t;42-,43+;2*30-,31+;/m.111./s1
InChIKeyBRCRJDJXCXCTKK-ZJDZJAPHSA-N
MW3966.55 g/mol
LogP29.76
Rot. Bonds84

About (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone

(3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone (PubChem CID 157436081) has the molecular formula C232H234N24O38 and a molecular weight of 3966.55 g/mol. Its IUPAC name is (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name(3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone
PubChem CID157436081
Molecular FormulaC232H234N24O38
Molecular Weight3966.55 g/mol
Exact Mass3963.71
IUPAC Name(3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone
SMILESCC(=O)CCCNCc1ccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4ccc(CCCCNC(C)=O)c(OCc5cncc(C#N)c5)c4)cccc32)cc1OCc1cncc(C#N)c1.COc1ccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4ccc(OC)c(CNC[C@@H](O)CC(=O)O)c4)cccc32)cc1CCC[C@@H](O)CC(=O)O.N#Cc1cncc(COc2ccc(C(=O)N3CCc4c(-c5cccc6c5CCN6C(=O)c5ccc(OCc6cncc(C#N)c6)c(CNC[C@@H](O)CC(=O)O)c5)cccc43)cc2CCC[C@@H](O)CC(=O)O)c1.O=C(O)C[C@H](O)CCCc1cccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4cccc(CNC[C@@H](O)CC(=O)O)c4)cccc32)c1.O=C(c1cccc(CCCCO)c1)N1CCc2c(-c3cccc4c3CCN4C(=O)c3cccc(CNCCO)c3)cccc21
InChIInChI=1S/C56H54N8O6.C55H51N7O10.C43H47N3O10.C41H43N3O8.C37H39N3O4/c1-37(65)8-7-20-59-34-46-17-16-45(27-54(46)70-36-42-25-40(29-58)31-61-33-42)56(68)64-23-19-50-48(11-6-13-52(50)64)47-10-5-12-51-49(47)18-22-63(51)55(67)44-15-14-43(9-3-4-21-62-38(2)66)53(26-44)69-35-41-24-39(28-57)30-60-32-41;56-24-34-18-36(28-58-26-34)32-71-50-12-10-39(20-38(50)4-1-5-42(63)22-52(65)66)54(69)61-16-14-46-44(6-2-8-48(46)61)45-7-3-9-49-47(45)15-17-62(49)55(70)40-11-13-51(72-33-37-19-35(25-57)27-59-29-37)41(21-40)30-60-31-43(64)23-53(67)68;1-55-38-14-12-27(20-26(38)6-3-7-30(47)22-40(49)50)42(53)45-18-16-34-32(8-4-10-36(34)45)33-9-5-11-37-35(33)17-19-46(37)43(54)28-13-15-39(56-2)29(21-28)24-44-25-31(48)23-41(51)52;45-30(22-38(47)48)11-3-7-26-6-1-9-28(20-26)40(51)43-18-16-34-32(12-4-14-36(34)43)33-13-5-15-37-35(33)17-19-44(37)41(52)29-10-2-8-27(21-29)24-42-25-31(46)23-39(49)50;41-21-2-1-7-26-8-3-10-28(23-26)36(43)39-19-16-32-30(12-5-14-34(32)39)31-13-6-15-35-33(31)17-20-40(35)37(44)29-11-4-9-27(24-29)25-38-18-22-42/h5-6,10-17,24-27,30-33,59H,3-4,7-9,18-23,34-36H2,1-2H3,(H,62,66);2-3,6-13,18-21,26-29,42-43,60,63-64H,1,4-5,14-17,22-23,30-33H2,(H,65,66)(H,67,68);4-5,8-15,20-21,30-31,44,47-48H,3,6-7,16-19,22-25H2,1-2H3,(H,49,50)(H,51,52);1-2,4-6,8-10,12-15,20-21,30-31,42,45-46H,3,7,11,16-19,22-25H2,(H,47,48)(H,49,50);3-6,8-15,23-24,38,41-42H,1-2,7,16-22,25H2/t;42-,43+;2*30-,31+;/m.111./s1
InChIKeyBRCRJDJXCXCTKK-ZJDZJAPHSA-N
XLogP29.76
TPSA897.16 Ų
H-Bond Donors20
H-Bond Acceptors45
Rotatable Bonds84
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003966.55
LogP ≤ 529.76
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1045

Analyze (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone 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 (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone (CID 157436081) is (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone is CC(=O)CCCNCc1ccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4ccc(CCCCNC(C)=O)c(OCc5cncc(C#N)c5)c4)cccc32)cc1OCc1cncc(C#N)c1.COc1ccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4ccc(OC)c(CNC[C@@H](O)CC(=O)O)c4)cccc32)cc1CCC[C@@H](O)CC(=O)O.N#Cc1cncc(COc2ccc(C(=O)N3CCc4c(-c5cccc6c5CCN6C(=O)c5ccc(OCc6cncc(C#N)c6)c(CNC[C@@H](O)CC(=O)O)c5)cccc43)cc2CCC[C@@H](O)CC(=O)O)c1.O=C(O)C[C@H](O)CCCc1cccc(C(=O)N2CCc3c(-c4cccc5c4CCN5C(=O)c4cccc(CNC[C@@H](O)CC(=O)O)c4)cccc32)c1.O=C(c1cccc(CCCCO)c1)N1CCc2c(-c3cccc4c3CCN4C(=O)c3cccc(CNCCO)c3)cccc21.
What is the InChIKey of (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone?
The InChIKey is BRCRJDJXCXCTKK-ZJDZJAPHSA-N. The full InChI is InChI=1S/C56H54N8O6.C55H51N7O10.C43H47N3O10.C41H43N3O8.C37H39N3O4/c1-37(65)8-7-20-59-34-46-17-16-45(27-54(46)70-36-42-25-40(29-58)31-61-33-42)56(68)64-23-19-50-48(11-6-13-52(50)64)47-10-5-12-51-49(47)18-22-63(51)55(67)44-15-14-43(9-3-4-21-62-38(2)66)53(26-44)69-35-41-24-39(28-57)30-60-32-41;56-24-34-18-36(28-58-26-34)32-71-50-12-10-39(20-38(50)4-1-5-42(63)22-52(65)66)54(69)61-16-14-46-44(6-2-8-48(46)61)45-7-3-9-49-47(45)15-17-62(49)55(70)40-11-13-51(72-33-37-19-35(25-57)27-59-29-37)41(21-40)30-60-31-43(64)23-53(67)68;1-55-38-14-12-27(20-26(38)6-3-7-30(47)22-40(49)50)42(53)45-18-16-34-32(8-4-10-36(34)45)33-9-5-11-37-35(33)17-19-46(37)43(54)28-13-15-39(56-2)29(21-28)24-44-25-31(48)23-41(51)52;45-30(22-38(47)48)11-3-7-26-6-1-9-28(20-26)40(51)43-18-16-34-32(12-4-14-36(34)43)33-13-5-15-37-35(33)17-19-44(37)41(52)29-10-2-8-27(21-29)24-42-25-31(46)23-39(49)50;41-21-2-1-7-26-8-3-10-28(23-26)36(43)39-19-16-32-30(12-5-14-34(32)39)31-13-6-15-35-33(31)17-20-40(35)37(44)29-11-4-9-27(24-29)25-38-18-22-42/h5-6,10-17,24-27,30-33,59H,3-4,7-9,18-23,34-36H2,1-2H3,(H,62,66);2-3,6-13,18-21,26-29,42-43,60,63-64H,1,4-5,14-17,22-23,30-33H2,(H,65,66)(H,67,68);4-5,8-15,20-21,30-31,44,47-48H,3,6-7,16-19,22-25H2,1-2H3,(H,49,50)(H,51,52);1-2,4-6,8-10,12-15,20-21,30-31,42,45-46H,3,7,11,16-19,22-25H2,(H,47,48)(H,49,50);3-6,8-15,23-24,38,41-42H,1-2,7,16-22,25H2/t;42-,43+;2*30-,31+;/m.111./s1.
What are the key properties of (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone?
(3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone has a molecular weight of 3966.55 g/mol, XLogP of 29.76, 84 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[3-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-[4-[1-[3-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-methoxybenzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxyphenyl]-3-hydroxyhexanoic acid;N-[4-[2-[(5-cyano-3-pyridinyl)methoxy]-4-[4-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-oxopentylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]phenyl]butyl]acetamide;[3-(4-hydroxybutyl)phenyl]-[4-[1-[3-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 157436081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).