4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

C222H349N33O80S6 — CID 159263463

IUPAC4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)c(OC)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChIInChI=1S/2C74H117N11O27S2.C74H115N11O26S2/c1-6-45(2)52-36-49(87)39-79-69(98)48-34-53-51-9-10-60(104-5)54(67(51)84-73(53)114(103)44-56(81-64(94)40-80-70(52)99)71(100)82-55(38-61(75)91)74(102)85-41-50(88)37-57(85)72(101)83-66(58(89)35-48)47(4)59(90)42-86)43-113-32-8-7-13-76-63(93)12-16-105-18-20-107-22-24-109-26-28-111-30-31-112-29-27-110-25-23-108-21-19-106-17-15-77-62(92)11-14-78-68(97)46(3)33-65(95)96;1-6-45(2)52-36-49(87)39-79-68(96)48-34-53-51-9-10-60(104-5)54(67(51)84-72(53)114(103)44-56(81-65(95)40-80-69(52)97)70(98)82-55(38-61(75)91)73(100)85-41-50(88)37-57(85)71(99)83-66(58(89)35-48)47(4)59(90)42-86)43-113-32-8-7-13-76-63(93)12-16-105-18-20-107-22-24-109-26-28-111-30-31-112-29-27-110-25-23-108-21-19-106-17-15-78-62(92)11-14-77-64(94)33-46(3)74(101)102;1-6-45(2)52-36-49(87)39-78-68(96)48-34-53-51-9-10-60(103-5)54(67(51)83-72(53)113(102)44-56(80-64(94)40-79-69(52)97)70(98)81-55(38-61(75)91)74(101)85-41-50(88)37-57(85)71(99)82-66(58(89)35-48)47(4)59(90)42-86)43-112-32-8-7-13-76-63(93)12-16-104-18-20-106-22-24-108-26-28-110-30-31-111-29-27-109-25-23-107-21-19-105-17-14-77-62(92)11-15-84-65(95)33-46(3)73(84)100/h9-10,45-48,50,52,55-57,59,66,84,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,92)(H,78,97)(H,79,98)(H,80,99)(H,81,94)(H,82,100)(H,83,101)(H,95,96);9-10,45-48,50,52,55-57,59,66,84,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,94)(H,78,92)(H,79,96)(H,80,97)(H,81,95)(H,82,98)(H,83,99)(H,101,102);9-10,45-48,50,52,55-57,59,66,83,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,92)(H,78,96)(H,79,97)(H,80,94)(H,81,98)(H,82,99)/t2*45-,46?,47-,48+,50+,52-,55-,56-,57-,59-,66-,114?;45-,46?,47-,48+,50+,52-,55-,56-,57-,59-,66-,113?/m000/s1
InChIKeyKWULUFLHVSWIAE-PUTKQNKASA-N
MW4952.79 g/mol
LogP-8.98
Rot. Bonds141

About 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 159263463) has the molecular formula C222H349N33O80S6 and a molecular weight of 4952.79 g/mol. Its IUPAC name is 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Name4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID159263463
Molecular FormulaC222H349N33O80S6
Molecular Weight4952.79 g/mol
Exact Mass4949.26
IUPAC Name4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)c(OC)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChIInChI=1S/2C74H117N11O27S2.C74H115N11O26S2/c1-6-45(2)52-36-49(87)39-79-69(98)48-34-53-51-9-10-60(104-5)54(67(51)84-73(53)114(103)44-56(81-64(94)40-80-70(52)99)71(100)82-55(38-61(75)91)74(102)85-41-50(88)37-57(85)72(101)83-66(58(89)35-48)47(4)59(90)42-86)43-113-32-8-7-13-76-63(93)12-16-105-18-20-107-22-24-109-26-28-111-30-31-112-29-27-110-25-23-108-21-19-106-17-15-77-62(92)11-14-78-68(97)46(3)33-65(95)96;1-6-45(2)52-36-49(87)39-79-68(96)48-34-53-51-9-10-60(104-5)54(67(51)84-72(53)114(103)44-56(81-65(95)40-80-69(52)97)70(98)82-55(38-61(75)91)73(100)85-41-50(88)37-57(85)71(99)83-66(58(89)35-48)47(4)59(90)42-86)43-113-32-8-7-13-76-63(93)12-16-105-18-20-107-22-24-109-26-28-111-30-31-112-29-27-110-25-23-108-21-19-106-17-15-78-62(92)11-14-77-64(94)33-46(3)74(101)102;1-6-45(2)52-36-49(87)39-78-68(96)48-34-53-51-9-10-60(103-5)54(67(51)83-72(53)113(102)44-56(80-64(94)40-79-69(52)97)70(98)81-55(38-61(75)91)74(101)85-41-50(88)37-57(85)71(99)82-66(58(89)35-48)47(4)59(90)42-86)43-112-32-8-7-13-76-63(93)12-16-104-18-20-106-22-24-108-26-28-110-30-31-111-29-27-109-25-23-107-21-19-105-17-14-77-62(92)11-15-84-65(95)33-46(3)73(84)100/h9-10,45-48,50,52,55-57,59,66,84,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,92)(H,78,97)(H,79,98)(H,80,99)(H,81,94)(H,82,100)(H,83,101)(H,95,96);9-10,45-48,50,52,55-57,59,66,84,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,94)(H,78,92)(H,79,96)(H,80,97)(H,81,95)(H,82,98)(H,83,99)(H,101,102);9-10,45-48,50,52,55-57,59,66,83,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,92)(H,78,96)(H,79,97)(H,80,94)(H,81,98)(H,82,99)/t2*45-,46?,47-,48+,50+,52-,55-,56-,57-,59-,66-,114?;45-,46?,47-,48+,50+,52-,55-,56-,57-,59-,66-,113?/m000/s1
InChIKeyKWULUFLHVSWIAE-PUTKQNKASA-N
XLogP-8.98
TPSA1603.76 Ų
H-Bond Donors40
H-Bond Acceptors81
Rotatable Bonds141
Heavy Atoms341
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004952.79
LogP ≤ 5-8.98
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1081

Analyze 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]-3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 159770913
4-[6-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylcarbamoylamino]hexylamino]-2-methyl-4-oxobutanoic acid;N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]-6-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanamide
CID 161391497
4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid
CID 158876777
4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
CID 157401354
4-[[3-[3-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]azetidin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]azetidin-3-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 159184245
4-[[6-[3-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]azetidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid
CID 158792421
4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
CID 160621905
tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate
CID 160909149
tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate;methane
CID 160909148
2-[(4S,8R,10S,13S,16R,34S)-23-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-2-amino-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 157232842
4-[[(Z)-2-amino-3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-(2,2,2-trideuterioethyl)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
CID 161124161
5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid
CID 158789781

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 159263463) is 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)c(OC)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O.
What is the InChIKey of 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is KWULUFLHVSWIAE-PUTKQNKASA-N. The full InChI is InChI=1S/2C74H117N11O27S2.C74H115N11O26S2/c1-6-45(2)52-36-49(87)39-79-69(98)48-34-53-51-9-10-60(104-5)54(67(51)84-73(53)114(103)44-56(81-64(94)40-80-70(52)99)71(100)82-55(38-61(75)91)74(102)85-41-50(88)37-57(85)72(101)83-66(58(89)35-48)47(4)59(90)42-86)43-113-32-8-7-13-76-63(93)12-16-105-18-20-107-22-24-109-26-28-111-30-31-112-29-27-110-25-23-108-21-19-106-17-15-77-62(92)11-14-78-68(97)46(3)33-65(95)96;1-6-45(2)52-36-49(87)39-79-68(96)48-34-53-51-9-10-60(104-5)54(67(51)84-72(53)114(103)44-56(81-65(95)40-80-69(52)97)70(98)82-55(38-61(75)91)73(100)85-41-50(88)37-57(85)71(99)83-66(58(89)35-48)47(4)59(90)42-86)43-113-32-8-7-13-76-63(93)12-16-105-18-20-107-22-24-109-26-28-111-30-31-112-29-27-110-25-23-108-21-19-106-17-15-78-62(92)11-14-77-64(94)33-46(3)74(101)102;1-6-45(2)52-36-49(87)39-78-68(96)48-34-53-51-9-10-60(103-5)54(67(51)83-72(53)113(102)44-56(80-64(94)40-79-69(52)97)70(98)81-55(38-61(75)91)74(101)85-41-50(88)37-57(85)71(99)82-66(58(89)35-48)47(4)59(90)42-86)43-112-32-8-7-13-76-63(93)12-16-104-18-20-106-22-24-108-26-28-110-30-31-111-29-27-109-25-23-107-21-19-105-17-14-77-62(92)11-15-84-65(95)33-46(3)73(84)100/h9-10,45-48,50,52,55-57,59,66,84,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,92)(H,78,97)(H,79,98)(H,80,99)(H,81,94)(H,82,100)(H,83,101)(H,95,96);9-10,45-48,50,52,55-57,59,66,84,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,94)(H,78,92)(H,79,96)(H,80,97)(H,81,95)(H,82,98)(H,83,99)(H,101,102);9-10,45-48,50,52,55-57,59,66,83,86,88,90H,6-8,11-44H2,1-5H3,(H2,75,91)(H,76,93)(H,77,92)(H,78,96)(H,79,97)(H,80,94)(H,81,98)(H,82,99)/t2*45-,46?,47-,48+,50+,52-,55-,56-,57-,59-,66-,114?;45-,46?,47-,48+,50+,52-,55-,56-,57-,59-,66-,113?/m000/s1.
What are the key properties of 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 4952.79 g/mol, XLogP of -8.98, 141 rotatable bonds, 40 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 159263463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).