(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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide

C190H221F2N23O49 — CID 165040000

IUPAC(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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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)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.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)OCO3
InChIInChI=1S/C48H58N6O11.C48H57N5O12.C47H52F2N6O13.C47H54N6O13/c1-7-48(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;1-5-47(63)32-19-34-44-31(22-53(34)46(62)28(32)10-11-39(47)56)30(29-18-37-38(66-24-65-37)20-33(29)51-44)21-48-41(58)23-64-16-14-35(54)26(3)50-45(61)25(2)17-36(55)27(4)49-40(57)9-7-6-8-15-52-42(59)12-13-43(52)60/h14-15,19-20,22,28-30,64H,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);12-13,18-20,25-27,63H,5-11,14-17,21-24H2,1-4H3,(H,48,58)(H,49,57)(H,50,61)/t28-,29+,30+,48+;27-,28-,29+,48+;24-,25+,26+,46+;25-,26+,27+,47+/m1111/s1
InChIKeyNYWGICBQFLREMX-UZZBBMPWSA-N
MW3648.97 g/mol
LogP11.19
Rot. Bonds85

About (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide (PubChem CID 165040000) has the molecular formula C190H221F2N23O49 and a molecular weight of 3648.97 g/mol. Its IUPAC name is (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide
PubChem CID165040000
Molecular FormulaC190H221F2N23O49
Molecular Weight3648.97 g/mol
Exact Mass3646.55
IUPAC Name(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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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)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.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)OCO3
InChIInChI=1S/C48H58N6O11.C48H57N5O12.C47H52F2N6O13.C47H54N6O13/c1-7-48(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;1-5-47(63)32-19-34-44-31(22-53(34)46(62)28(32)10-11-39(47)56)30(29-18-37-38(66-24-65-37)20-33(29)51-44)21-48-41(58)23-64-16-14-35(54)26(3)50-45(61)25(2)17-36(55)27(4)49-40(57)9-7-6-8-15-52-42(59)12-13-43(52)60/h14-15,19-20,22,28-30,64H,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);12-13,18-20,25-27,63H,5-11,14-17,21-24H2,1-4H3,(H,48,58)(H,49,57)(H,50,61)/t28-,29+,30+,48+;27-,28-,29+,48+;24-,25+,26+,46+;25-,26+,27+,47+/m1111/s1
InChIKeyNYWGICBQFLREMX-UZZBBMPWSA-N
XLogP11.19
TPSA987.24 Ų
H-Bond Donors15
H-Bond Acceptors57
Rotatable Bonds85
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003648.97
LogP ≤ 511.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1057

Analyze (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide (CID 165040000) is (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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)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.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)OCO3.
What is the InChIKey of (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide?
The InChIKey is NYWGICBQFLREMX-UZZBBMPWSA-N. The full InChI is InChI=1S/C48H58N6O11.C48H57N5O12.C47H52F2N6O13.C47H54N6O13/c1-7-48(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;1-5-47(63)32-19-34-44-31(22-53(34)46(62)28(32)10-11-39(47)56)30(29-18-37-38(66-24-65-37)20-33(29)51-44)21-48-41(58)23-64-16-14-35(54)26(3)50-45(61)25(2)17-36(55)27(4)49-40(57)9-7-6-8-15-52-42(59)12-13-43(52)60/h14-15,19-20,22,28-30,64H,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);12-13,18-20,25-27,63H,5-11,14-17,21-24H2,1-4H3,(H,48,58)(H,49,57)(H,50,61)/t28-,29+,30+,48+;27-,28-,29+,48+;24-,25+,26+,46+;25-,26+,27+,47+/m1111/s1.
What are the key properties of (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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide has a molecular weight of 3648.97 g/mol, XLogP of 11.19, 85 rotatable bonds, 15 hydrogen bond donors, and 57 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-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,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-5-[2-[[(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]methylamino]-2-oxoethoxy]-3-oxopentan-2-yl]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 165040000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).