(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide

C191H222F4N22O48 — CID 159034269

IUPAC(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2CNC(=O)COCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)OC(F)(F)O3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)OCO3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)COCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O)OC(F)(F)O3
InChIInChI=1S/C48H55F2N5O12.C48H58N6O11.C48H57N5O12.C47H52F2N6O13/c1-5-47(64)34-22-36-43-33(24-55(36)46(63)31(34)13-14-40(47)58)30(32-21-38-39(23-35(32)53-43)67-48(49,50)66-38)12-8-10-18-65-25-51-44(61)27(3)20-37(57)28(4)52-45(62)26(2)19-29(56)11-7-6-9-17-54-41(59)15-16-42(54)60;1-7-48(64)35-22-37-45-34(24-54(37)47(63)31(35)12-13-40(48)57)33(32-19-26(2)27(3)20-36(32)52-45)23-49-42(59)25-65-18-16-38(55)29(5)51-46(62)28(4)21-39(56)30(6)50-41(58)11-9-8-10-17-53-43(60)14-15-44(53)61;1-5-48(62)35-22-37-44-34(24-53(37)47(61)32(35)13-14-41(48)56)31(33-21-39-40(65-26-64-39)23-36(33)51-44)12-8-10-18-63-25-49-45(59)28(3)20-38(55)29(4)50-46(60)27(2)19-30(54)11-7-6-9-17-52-42(57)15-16-43(52)58;1-5-46(65)31-19-33-43-30(22-55(33)45(64)27(31)10-11-38(46)58)29(28-18-36-37(20-32(28)53-43)68-47(48,49)67-36)21-50-40(60)23-66-16-14-34(56)25(3)52-44(63)24(2)17-35(57)26(4)51-39(59)9-7-6-8-15-54-41(61)12-13-42(54)62/h15-16,21-23,26-28,64H,5-14,17-20,24-25H2,1-4H3,(H,51,61)(H,52,62);14-15,19-20,22,28-30,64H,7-13,16-18,21,23-25H2,1-6H3,(H,49,59)(H,50,58)(H,51,62);15-16,21-23,27-29,62H,5-14,17-20,24-26H2,1-4H3,(H,49,59)(H,50,60);12-13,18-20,24-26,65H,5-11,14-17,21-23H2,1-4H3,(H,50,60)(H,51,59)(H,52,63)/t26-,27-,28+,47+;28-,29+,30+,48+;27-,28-,29+,48+;24-,25+,26+,46+/m1111/s1
InChIKeyJVGLCNAAGHMOBA-UQDFHCRSSA-N
MW3669.97 g/mol
LogP13.69
Rot. Bonds86

About (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide

(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide (PubChem CID 159034269) has the molecular formula C191H222F4N22O48 and a molecular weight of 3669.97 g/mol. Its IUPAC name is (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide.

Molecular Properties

Compound Name(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide
PubChem CID159034269
Molecular FormulaC191H222F4N22O48
Molecular Weight3669.97 g/mol
Exact Mass3667.55
IUPAC Name(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2CNC(=O)COCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)OC(F)(F)O3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)OCO3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)COCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O)OC(F)(F)O3
InChIInChI=1S/C48H55F2N5O12.C48H58N6O11.C48H57N5O12.C47H52F2N6O13/c1-5-47(64)34-22-36-43-33(24-55(36)46(63)31(34)13-14-40(47)58)30(32-21-38-39(23-35(32)53-43)67-48(49,50)66-38)12-8-10-18-65-25-51-44(61)27(3)20-37(57)28(4)52-45(62)26(2)19-29(56)11-7-6-9-17-54-41(59)15-16-42(54)60;1-7-48(64)35-22-37-45-34(24-54(37)47(63)31(35)12-13-40(48)57)33(32-19-26(2)27(3)20-36(32)52-45)23-49-42(59)25-65-18-16-38(55)29(5)51-46(62)28(4)21-39(56)30(6)50-41(58)11-9-8-10-17-53-43(60)14-15-44(53)61;1-5-48(62)35-22-37-44-34(24-53(37)47(61)32(35)13-14-41(48)56)31(33-21-39-40(65-26-64-39)23-36(33)51-44)12-8-10-18-63-25-49-45(59)28(3)20-38(55)29(4)50-46(60)27(2)19-30(54)11-7-6-9-17-52-42(57)15-16-43(52)58;1-5-46(65)31-19-33-43-30(22-55(33)45(64)27(31)10-11-38(46)58)29(28-18-36-37(20-32(28)53-43)68-47(48,49)67-36)21-50-40(60)23-66-16-14-34(56)25(3)52-44(63)24(2)17-35(57)26(4)51-39(59)9-7-6-8-15-54-41(61)12-13-42(54)62/h15-16,21-23,26-28,64H,5-14,17-20,24-25H2,1-4H3,(H,51,61)(H,52,62);14-15,19-20,22,28-30,64H,7-13,16-18,21,23-25H2,1-6H3,(H,49,59)(H,50,58)(H,51,62);15-16,21-23,27-29,62H,5-14,17-20,24-26H2,1-4H3,(H,49,59)(H,50,60);12-13,18-20,24-26,65H,5-11,14-17,21-23H2,1-4H3,(H,50,60)(H,51,59)(H,52,63)/t26-,27-,28+,47+;28-,29+,30+,48+;27-,28-,29+,48+;24-,25+,26+,46+/m1111/s1
InChIKeyJVGLCNAAGHMOBA-UQDFHCRSSA-N
XLogP13.69
TPSA958.14 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds86
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003669.97
LogP ≤ 513.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide with MolForge

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What is the IUPAC name of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide?
The IUPAC name of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide (CID 159034269) is (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide.
What is the SMILES notation for (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide?
The canonical SMILES for (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2CNC(=O)COCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)OC(F)(F)O3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)OCO3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)COCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O)OC(F)(F)O3.
What is the InChIKey of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide?
The InChIKey is JVGLCNAAGHMOBA-UQDFHCRSSA-N. The full InChI is InChI=1S/C48H55F2N5O12.C48H58N6O11.C48H57N5O12.C47H52F2N6O13/c1-5-47(64)34-22-36-43-33(24-55(36)46(63)31(34)13-14-40(47)58)30(32-21-38-39(23-35(32)53-43)67-48(49,50)66-38)12-8-10-18-65-25-51-44(61)27(3)20-37(57)28(4)52-45(62)26(2)19-29(56)11-7-6-9-17-54-41(59)15-16-42(54)60;1-7-48(64)35-22-37-45-34(24-54(37)47(63)31(35)12-13-40(48)57)33(32-19-26(2)27(3)20-36(32)52-45)23-49-42(59)25-65-18-16-38(55)29(5)51-46(62)28(4)21-39(56)30(6)50-41(58)11-9-8-10-17-53-43(60)14-15-44(53)61;1-5-48(62)35-22-37-44-34(24-53(37)47(61)32(35)13-14-41(48)56)31(33-21-39-40(65-26-64-39)23-36(33)51-44)12-8-10-18-63-25-49-45(59)28(3)20-38(55)29(4)50-46(60)27(2)19-30(54)11-7-6-9-17-52-42(57)15-16-43(52)58;1-5-46(65)31-19-33-43-30(22-55(33)45(64)27(31)10-11-38(46)58)29(28-18-36-37(20-32(28)53-43)68-47(48,49)67-36)21-50-40(60)23-66-16-14-34(56)25(3)52-44(63)24(2)17-35(57)26(4)51-39(59)9-7-6-8-15-54-41(61)12-13-42(54)62/h15-16,21-23,26-28,64H,5-14,17-20,24-25H2,1-4H3,(H,51,61)(H,52,62);14-15,19-20,22,28-30,64H,7-13,16-18,21,23-25H2,1-6H3,(H,49,59)(H,50,58)(H,51,62);15-16,21-23,27-29,62H,5-14,17-20,24-26H2,1-4H3,(H,49,59)(H,50,60);12-13,18-20,24-26,65H,5-11,14-17,21-23H2,1-4H3,(H,50,60)(H,51,59)(H,52,63)/t26-,27-,28+,47+;28-,29+,30+,48+;27-,28-,29+,48+;24-,25+,26+,46+/m1111/s1.
What are the key properties of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide?
(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide has a molecular weight of 3669.97 g/mol, XLogP of 13.69, 86 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-6-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(5S)-5-ethyl-19,19-difluoro-5-hydroxy-6,10-dioxo-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide;(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 159034269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).