N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate

C265H329F3N54O59S6 — CID 159265018

IUPACN-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
SMILESC=C(NC(=O)C(CSCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(C)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)CC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4ccc5c(n4)NC(=O)CO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1
InChIInChI=1S/C103H129N23O23S6.C54H66FN11O12.2C54H67FN10O12/c1-16-47(5)78-94(146)110-50(8)86(138)108-49(7)85(137)109-51(9)87(139)125-103-33-32-64(96-119-69(43-152-96)91(143)116-68(90(142)107-48(6)84(104)136)40-150-39-56-24-26-58(27-25-56)111-88(140)57(22-21-34-106-101(105)148)36-73(131)77(46(3)4)122-74(132)23-19-18-20-35-126-75(133)30-31-76(126)134)114-82(103)67-42-153-97(117-67)79(54(12)149-99(147)65-37-60(52(10)127)59-28-29-63(112-78)81(135)80(59)113-65)123-92(144)70-45-154-98(120-70)83(102(14,15)55(13)129)124-93(145)71-44-151-95(118-71)62(17-2)115-89(141)61(53(11)128)38-72(130)66-41-155-100(103)121-66;1-33(2)50(61-45(68)9-5-4-6-22-65-47(70)18-19-48(65)71)43(67)26-35(8-7-21-57-53(56)74)52(73)60-36-12-10-34(11-13-36)31-78-54(75)66(29-37-14-17-44-51(59-37)62-46(69)32-77-44)41-20-23-63(30-39(41)55)24-25-64-42-27-38(76-3)15-16-40(42)58-28-49(64)72;2*1-34(2)51(61-47(67)9-5-4-6-20-64-48(68)16-17-49(64)69)44(66)26-36(8-7-19-57-53(56)72)52(71)60-37-12-10-35(11-13-37)33-77-54(73)65(31-38-27-45-46(29-58-38)76-25-24-75-45)42-18-21-62(32-40(42)55)22-23-63-43-28-39(74-3)14-15-41(43)59-30-50(63)70/h17,24-31,37,41-43,45-47,50-55,57,61,63,68,71,77-79,81-83,112,127-129,135H,6-7,16,18-23,32-36,38-40,44H2,1-5,8-15H3,(H2,104,136)(H,107,142)(H,108,138)(H,109,137)(H,110,146)(H,111,140)(H,115,141)(H,116,143)(H,122,132)(H,123,144)(H,124,145)(H,125,139)(H3,105,106,148);10-19,27-28,33,35,39,41,50H,4-9,20-26,29-32H2,1-3H3,(H,60,73)(H,61,68)(H3,56,57,74)(H,59,62,69);2*10-17,27-30,34,36,40,42,51H,4-9,18-26,31-33H2,1-3H3,(H,60,71)(H,61,67)(H3,56,57,72)/b62-17-;;;
InChIKeyKWZKLRHKPMIQBM-YDRPPXRCSA-N
MW5464.26 g/mol
LogP18.31
Rot. Bonds111

About N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate

N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate (PubChem CID 159265018) has the molecular formula C265H329F3N54O59S6 and a molecular weight of 5464.26 g/mol. Its IUPAC name is N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate.

Molecular Properties

Compound NameN-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
PubChem CID159265018
Molecular FormulaC265H329F3N54O59S6
Molecular Weight5464.26 g/mol
Exact Mass5460.27
IUPAC NameN-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
SMILESC=C(NC(=O)C(CSCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(C)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)CC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4ccc5c(n4)NC(=O)CO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1
InChIInChI=1S/C103H129N23O23S6.C54H66FN11O12.2C54H67FN10O12/c1-16-47(5)78-94(146)110-50(8)86(138)108-49(7)85(137)109-51(9)87(139)125-103-33-32-64(96-119-69(43-152-96)91(143)116-68(90(142)107-48(6)84(104)136)40-150-39-56-24-26-58(27-25-56)111-88(140)57(22-21-34-106-101(105)148)36-73(131)77(46(3)4)122-74(132)23-19-18-20-35-126-75(133)30-31-76(126)134)114-82(103)67-42-153-97(117-67)79(54(12)149-99(147)65-37-60(52(10)127)59-28-29-63(112-78)81(135)80(59)113-65)123-92(144)70-45-154-98(120-70)83(102(14,15)55(13)129)124-93(145)71-44-151-95(118-71)62(17-2)115-89(141)61(53(11)128)38-72(130)66-41-155-100(103)121-66;1-33(2)50(61-45(68)9-5-4-6-22-65-47(70)18-19-48(65)71)43(67)26-35(8-7-21-57-53(56)74)52(73)60-36-12-10-34(11-13-36)31-78-54(75)66(29-37-14-17-44-51(59-37)62-46(69)32-77-44)41-20-23-63(30-39(41)55)24-25-64-42-27-38(76-3)15-16-40(42)58-28-49(64)72;2*1-34(2)51(61-47(67)9-5-4-6-20-64-48(68)16-17-49(64)69)44(66)26-36(8-7-19-57-53(56)72)52(71)60-37-12-10-35(11-13-37)33-77-54(73)65(31-38-27-45-46(29-58-38)76-25-24-75-45)42-18-21-62(32-40(42)55)22-23-63-43-28-39(74-3)14-15-41(43)59-30-50(63)70/h17,24-31,37,41-43,45-47,50-55,57,61,63,68,71,77-79,81-83,112,127-129,135H,6-7,16,18-23,32-36,38-40,44H2,1-5,8-15H3,(H2,104,136)(H,107,142)(H,108,138)(H,109,137)(H,110,146)(H,111,140)(H,115,141)(H,116,143)(H,122,132)(H,123,144)(H,124,145)(H,125,139)(H3,105,106,148);10-19,27-28,33,35,39,41,50H,4-9,20-26,29-32H2,1-3H3,(H,60,73)(H,61,68)(H3,56,57,74)(H,59,62,69);2*10-17,27-30,34,36,40,42,51H,4-9,18-26,31-33H2,1-3H3,(H,60,71)(H,61,67)(H3,56,57,72)/b62-17-;;;
InChIKeyKWZKLRHKPMIQBM-YDRPPXRCSA-N
XLogP18.31
TPSA1546.18 Ų
H-Bond Donors32
H-Bond Acceptors85
Rotatable Bonds111
Heavy Atoms387
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005464.26
LogP ≤ 518.31
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1085

Analyze N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate 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 N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
The IUPAC name of N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate (CID 159265018) is N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate.
What is the SMILES notation for N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
The canonical SMILES for N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate is C=C(NC(=O)C(CSCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(C)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)CC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(N(Cc4ccc5c(n4)NC(=O)CO5)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C(F)C3)c2c1.
What is the InChIKey of N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
The InChIKey is KWZKLRHKPMIQBM-YDRPPXRCSA-N. The full InChI is InChI=1S/C103H129N23O23S6.C54H66FN11O12.2C54H67FN10O12/c1-16-47(5)78-94(146)110-50(8)86(138)108-49(7)85(137)109-51(9)87(139)125-103-33-32-64(96-119-69(43-152-96)91(143)116-68(90(142)107-48(6)84(104)136)40-150-39-56-24-26-58(27-25-56)111-88(140)57(22-21-34-106-101(105)148)36-73(131)77(46(3)4)122-74(132)23-19-18-20-35-126-75(133)30-31-76(126)134)114-82(103)67-42-153-97(117-67)79(54(12)149-99(147)65-37-60(52(10)127)59-28-29-63(112-78)81(135)80(59)113-65)123-92(144)70-45-154-98(120-70)83(102(14,15)55(13)129)124-93(145)71-44-151-95(118-71)62(17-2)115-89(141)61(53(11)128)38-72(130)66-41-155-100(103)121-66;1-33(2)50(61-45(68)9-5-4-6-22-65-47(70)18-19-48(65)71)43(67)26-35(8-7-21-57-53(56)74)52(73)60-36-12-10-34(11-13-36)31-78-54(75)66(29-37-14-17-44-51(59-37)62-46(69)32-77-44)41-20-23-63(30-39(41)55)24-25-64-42-27-38(76-3)15-16-40(42)58-28-49(64)72;2*1-34(2)51(61-47(67)9-5-4-6-20-64-48(68)16-17-49(64)69)44(66)26-36(8-7-19-57-53(56)72)52(71)60-37-12-10-35(11-13-37)33-77-54(73)65(31-38-27-45-46(29-58-38)76-25-24-75-45)42-18-21-62(32-40(42)55)22-23-63-43-28-39(74-3)14-15-41(43)59-30-50(63)70/h17,24-31,37,41-43,45-47,50-55,57,61,63,68,71,77-79,81-83,112,127-129,135H,6-7,16,18-23,32-36,38-40,44H2,1-5,8-15H3,(H2,104,136)(H,107,142)(H,108,138)(H,109,137)(H,110,146)(H,111,140)(H,115,141)(H,116,143)(H,122,132)(H,123,144)(H,124,145)(H,125,139)(H3,105,106,148);10-19,27-28,33,35,39,41,50H,4-9,20-26,29-32H2,1-3H3,(H,60,73)(H,61,68)(H3,56,57,74)(H,59,62,69);2*10-17,27-30,34,36,40,42,51H,4-9,18-26,31-33H2,1-3H3,(H,60,71)(H,61,67)(H3,56,57,72)/b62-17-;;;.
What are the key properties of N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate has a molecular weight of 5464.26 g/mol, XLogP of 18.31, 111 rotatable bonds, 32 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methylsulfanyl]-1-oxopropan-2-yl]-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-18-[(3R)-3-hydroxy-2-methylbutan-2-yl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-10,17,24,36,39,42,45,48,52,58,61,62,63,64-tetradecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4R)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,4S)-3-fluoro-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate is sourced from PubChem (CID 159265018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).