[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate

C258H258Cl2N32O29S — CID 157498456

IUPAC[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CC(=O)N(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)Cc5ccc(OCc6ccccc6)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCOCCOCCNC(=O)c5ccc(CN(CCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)C(=O)C6(c7ccc(Cl)cc7)CCCCC6)cc5)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)c4ccc(NC(=O)NCCCN(C(=O)C(C)(C)C)c5nc6c(CN(Cc7ccccn7)Cc7ccccn7)ccc(CN(Cc7ccccn7)Cc7ccccn7)c6s5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C106H111Cl2N11O12.C81H77N9O9.C71H70N12O8S/c1-3-90-91-62-88(41-42-95(91)114-97-92(90)72-119-96(97)63-94-93(99(119)121)73-130-103(125)106(94,126)4-2)131-100(122)79-31-27-75(28-32-79)67-118(102(124)105(45-13-6-14-46-105)81-35-39-83(108)40-36-81)53-56-128-58-57-127-55-51-113-98(120)78-29-25-74(26-30-78)66-117(101(123)104(43-11-5-12-44-104)80-33-37-82(107)38-34-80)52-19-20-54-129-89-60-76(64-115(68-84-21-7-15-47-109-84)69-85-22-8-16-48-110-85)59-77(61-89)65-116(70-86-23-9-17-49-111-86)71-87-24-10-18-50-112-87;1-3-69-70-44-67(32-33-74(70)86-77-71(69)53-90-75(77)45-73-72(78(90)92)55-98-80(94)81(73,95)4-2)99-79(93)61-28-24-56(25-29-61)43-76(91)89(48-57-26-30-66(31-27-57)97-54-58-18-6-5-7-19-58)38-16-17-39-96-68-41-59(46-87(49-62-20-8-12-34-82-62)50-63-21-9-13-35-83-63)40-60(42-68)47-88(51-64-22-10-14-36-84-64)52-65-23-11-15-37-85-65;1-6-54-55-35-53(27-28-59(55)78-62-56(54)43-83-60(62)36-58-57(64(83)84)44-90-67(87)71(58,89)7-2)91-65(85)45-23-25-48(26-24-45)77-68(88)76-33-16-34-82(66(86)70(3,4)5)69-79-61-46(37-80(39-49-17-8-12-29-72-49)40-50-18-9-13-30-73-50)21-22-47(63(61)92-69)38-81(41-51-19-10-14-31-74-51)42-52-20-11-15-32-75-52/h7-10,15-18,21-42,47-50,59-63,126H,3-6,11-14,19-20,43-46,51-58,64-73H2,1-2H3,(H,113,120);5-15,18-37,40-42,44-45,95H,3-4,16-17,38-39,43,46-55H2,1-2H3;8-15,17-32,35-36,89H,6-7,16,33-34,37-44H2,1-5H3,(H2,76,77,88)/t106-;81-;71-/m000/s1
InChIKeyBYCRADJPNSWXHW-SSNDULFHSA-N
MW4374.07 g/mol
LogP41.84
Rot. Bonds91

About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate (PubChem CID 157498456) has the molecular formula C258H258Cl2N32O29S and a molecular weight of 4374.07 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Name[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate
PubChem CID157498456
Molecular FormulaC258H258Cl2N32O29S
Molecular Weight4374.07 g/mol
Exact Mass4369.88
IUPAC Name[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CC(=O)N(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)Cc5ccc(OCc6ccccc6)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCOCCOCCNC(=O)c5ccc(CN(CCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)C(=O)C6(c7ccc(Cl)cc7)CCCCC6)cc5)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)c4ccc(NC(=O)NCCCN(C(=O)C(C)(C)C)c5nc6c(CN(Cc7ccccn7)Cc7ccccn7)ccc(CN(Cc7ccccn7)Cc7ccccn7)c6s5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C106H111Cl2N11O12.C81H77N9O9.C71H70N12O8S/c1-3-90-91-62-88(41-42-95(91)114-97-92(90)72-119-96(97)63-94-93(99(119)121)73-130-103(125)106(94,126)4-2)131-100(122)79-31-27-75(28-32-79)67-118(102(124)105(45-13-6-14-46-105)81-35-39-83(108)40-36-81)53-56-128-58-57-127-55-51-113-98(120)78-29-25-74(26-30-78)66-117(101(123)104(43-11-5-12-44-104)80-33-37-82(107)38-34-80)52-19-20-54-129-89-60-76(64-115(68-84-21-7-15-47-109-84)69-85-22-8-16-48-110-85)59-77(61-89)65-116(70-86-23-9-17-49-111-86)71-87-24-10-18-50-112-87;1-3-69-70-44-67(32-33-74(70)86-77-71(69)53-90-75(77)45-73-72(78(90)92)55-98-80(94)81(73,95)4-2)99-79(93)61-28-24-56(25-29-61)43-76(91)89(48-57-26-30-66(31-27-57)97-54-58-18-6-5-7-19-58)38-16-17-39-96-68-41-59(46-87(49-62-20-8-12-34-82-62)50-63-21-9-13-35-83-63)40-60(42-68)47-88(51-64-22-10-14-36-84-64)52-65-23-11-15-37-85-65;1-6-54-55-35-53(27-28-59(55)78-62-56(54)43-83-60(62)36-58-57(64(83)84)44-90-67(87)71(58,89)7-2)91-65(85)45-23-25-48(26-24-45)77-68(88)76-33-16-34-82(66(86)70(3,4)5)69-79-61-46(37-80(39-49-17-8-12-29-72-49)40-50-18-9-13-30-73-50)21-22-47(63(61)92-69)38-81(41-51-19-10-14-31-74-51)42-52-20-11-15-32-75-52/h7-10,15-18,21-42,47-50,59-63,126H,3-6,11-14,19-20,43-46,51-58,64-73H2,1-2H3,(H,113,120);5-15,18-37,40-42,44-45,95H,3-4,16-17,38-39,43,46-55H2,1-2H3;8-15,17-32,35-36,89H,6-7,16,33-34,37-44H2,1-5H3,(H2,76,77,88)/t106-;81-;71-/m000/s1
InChIKeyBYCRADJPNSWXHW-SSNDULFHSA-N
XLogP41.84
TPSA707.79 Ų
H-Bond Donors6
H-Bond Acceptors55
Rotatable Bonds91
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004374.07
LogP ≤ 541.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1055

Analyze [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate?
The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate (CID 157498456) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate.
What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate?
The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CC(=O)N(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)Cc5ccc(OCc6ccccc6)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCOCCOCCNC(=O)c5ccc(CN(CCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)C(=O)C6(c7ccc(Cl)cc7)CCCCC6)cc5)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)c4ccc(NC(=O)NCCCN(C(=O)C(C)(C)C)c5nc6c(CN(Cc7ccccn7)Cc7ccccn7)ccc(CN(Cc7ccccn7)Cc7ccccn7)c6s5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate?
The InChIKey is BYCRADJPNSWXHW-SSNDULFHSA-N. The full InChI is InChI=1S/C106H111Cl2N11O12.C81H77N9O9.C71H70N12O8S/c1-3-90-91-62-88(41-42-95(91)114-97-92(90)72-119-96(97)63-94-93(99(119)121)73-130-103(125)106(94,126)4-2)131-100(122)79-31-27-75(28-32-79)67-118(102(124)105(45-13-6-14-46-105)81-35-39-83(108)40-36-81)53-56-128-58-57-127-55-51-113-98(120)78-29-25-74(26-30-78)66-117(101(123)104(43-11-5-12-44-104)80-33-37-82(107)38-34-80)52-19-20-54-129-89-60-76(64-115(68-84-21-7-15-47-109-84)69-85-22-8-16-48-110-85)59-77(61-89)65-116(70-86-23-9-17-49-111-86)71-87-24-10-18-50-112-87;1-3-69-70-44-67(32-33-74(70)86-77-71(69)53-90-75(77)45-73-72(78(90)92)55-98-80(94)81(73,95)4-2)99-79(93)61-28-24-56(25-29-61)43-76(91)89(48-57-26-30-66(31-27-57)97-54-58-18-6-5-7-19-58)38-16-17-39-96-68-41-59(46-87(49-62-20-8-12-34-82-62)50-63-21-9-13-35-83-63)40-60(42-68)47-88(51-64-22-10-14-36-84-64)52-65-23-11-15-37-85-65;1-6-54-55-35-53(27-28-59(55)78-62-56(54)43-83-60(62)36-58-57(64(83)84)44-90-67(87)71(58,89)7-2)91-65(85)45-23-25-48(26-24-45)77-68(88)76-33-16-34-82(66(86)70(3,4)5)69-79-61-46(37-80(39-49-17-8-12-29-72-49)40-50-18-9-13-30-73-50)21-22-47(63(61)92-69)38-81(41-51-19-10-14-31-74-51)42-52-20-11-15-32-75-52/h7-10,15-18,21-42,47-50,59-63,126H,3-6,11-14,19-20,43-46,51-58,64-73H2,1-2H3,(H,113,120);5-15,18-37,40-42,44-45,95H,3-4,16-17,38-39,43,46-55H2,1-2H3;8-15,17-32,35-36,89H,6-7,16,33-34,37-44H2,1-5H3,(H2,76,77,88)/t106-;81-;71-/m000/s1.
What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate?
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate has a molecular weight of 4374.07 g/mol, XLogP of 41.84, 91 rotatable bonds, 6 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[3-[[4,7-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]-(2,2-dimethylpropanoyl)amino]propylcarbamoylamino]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[2-[2-[2-[[4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 157498456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).