About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate (PubChem CID 157307679) has the molecular formula C264H373FN34O52S3
and a molecular weight of 4970.27 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate.
Frequently Asked Questions
What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?
The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate (CID 157307679) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate.
What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?
The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate is C#CCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCc3ccc(C[C@@H](C)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)NNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cs1)C(C)C.CCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cs1)C(C)C.
What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?
The InChIKey is BCRGUDOZVJYWSU-ZNRAQVCFSA-N. The full InChI is InChI=1S/C97H134N10O18S.C95H133N11O20S.C72H106FN13O14S/c1-13-15-16-22-48-106(93(115)88(67(7)14-2)104-91(114)84-32-21-23-47-105(84)12)85(66(5)6)60-86(125-69(9)108)92-103-82(64-126-92)90(113)100-77(61-97(10,11)94(116)117)58-71-37-41-76(42-38-71)101-96(119)124-63-72-35-33-70(34-36-72)57-68(8)81(30-24-46-99-95(98)118)102-89(112)80(65(3)4)59-79(110)45-50-121-52-54-123-56-55-122-53-51-120-49-25-29-78(109)43-44-87(111)107-62-75-28-18-17-26-73(75)39-40-74-27-19-20-31-83(74)107;1-11-13-14-21-47-125-106(93(117)87(65(7)12-2)101-91(116)82-30-19-20-45-104(82)10)83(64(5)6)59-85(126-67(9)107)92-100-80(62-127-92)90(115)98-74(56-68-35-39-76(109)40-36-68)55-66(8)88(113)102-103-95(119)124-61-70-33-31-69(32-34-70)57-84(111)79(28-22-44-97-94(96)118)99-89(114)78(63(3)4)58-77(110)43-48-121-50-52-123-54-53-122-51-49-120-46-23-27-75(108)41-42-86(112)105-60-73-26-16-15-24-71(73)37-38-72-25-17-18-29-81(72)105;1-11-13-14-18-37-85(70(96)63(46(7)12-2)81-67(94)56-23-17-20-36-84(56)10)57(44(3)4)41-58(100-48(9)87)69-79-55(43-101-69)66(93)77-53(40-49-25-29-51(73)30-26-49)39-47(8)64(91)82-83-72(98)99-42-50-27-31-52(32-28-50)76-65(92)54(22-21-35-75-71(74)97)78-68(95)62(45(5)6)80-59(88)24-16-15-19-38-86-60(89)33-34-61(86)90/h1,17-20,26-28,31,33-38,41-42,64-68,77,80-81,84-86,88H,14-16,21-25,29-30,32,43-63H2,2-12H3,(H,100,113)(H,101,119)(H,102,112)(H,104,114)(H,116,117)(H3,98,99,118);15-18,24-26,29,31-36,39-40,62-66,74,78-79,82-83,85,87,109H,11-14,19-23,27-28,30,41-61H2,1-10H3,(H,98,115)(H,99,114)(H,101,116)(H,102,113)(H,103,119)(H3,96,97,118);25-34,43-47,53-54,56-58,62-63H,11-24,35-42H2,1-10H3,(H,76,92)(H,77,93)(H,78,95)(H,80,88)(H,81,94)(H,82,91)(H,83,98)(H3,74,75,97)/t67-,68+,77-,80-,81-,84+,85+,86+,88-;65-,66-,74+,78-,79-,82+,83+,85+,87-;46-,47-,53+,54-,56+,57+,58+,62-,63-/m000/s1.
What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate has a molecular weight of 4970.27 g/mol, XLogP of 32.18, 154 rotatable bonds, 24 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[(3S)-3-[[(2S)-6-[2-[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]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate;[(1R,3R)-1-[4-[[(2R,4S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-1-(4-fluorophenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate is sourced from PubChem (CID 157307679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).