[4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C251H302N18O88 — CID 160797531

IUPAC[4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.O=C(CCCCCN1C(=O)C=CC1=O)OCCC(=O)N(CCN(CCO)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(N(CCN(CCO)C(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C71H82N8O29.C39H42N2O17.2C39H44N2O13.C31H44N2O4.2C16H23NO6/c80-40-38-72(69(99)106-43-103-60(94)14-6-2-10-31-77-52(86)23-24-53(77)87)34-36-74(58(92)29-42-102-59(93)13-5-1-9-30-76-50(84)21-22-51(76)85)46-17-18-47(64-63(46)67(97)65-48(82)19-20-49(83)66(65)68(64)98)75(71(101)108-45-105-62(96)16-8-4-12-33-79-56(90)27-28-57(79)91)37-35-73(39-41-81)70(100)107-44-104-61(95)15-7-3-11-32-78-54(88)25-26-55(78)89;1-18-33(47)21(40-38(52)56-17-55-27(46)9-4-3-5-12-41-25(44)10-11-26(41)45)13-28(57-18)58-23-15-39(53,24(43)16-42)14-20-30(23)37(51)32-31(35(20)49)34(48)19-7-6-8-22(54-2)29(19)36(32)50;2*1-18-32(44)23(40-37(49)52-17-19-9-11-20(12-10-19)41-38(2,3)4)13-27(53-18)54-25-15-39(50,26(43)16-42)14-22-29(25)36(48)31-30(34(22)46)33(45)21-7-6-8-24(51-5)28(21)35(31)47;1-21(2)27(33-31(6,7)8)26(34)19-24(18-22-12-10-9-11-13-22)28(35)32-25-16-14-23(15-17-25)20-37-29(36)30(3,4)5;2*1-16(2,3)15(21)23-11-22-14(20)7-5-4-6-10-17-12(18)8-9-13(17)19/h17-28,80-83H,1-16,29-45H2;6-8,10-11,18,21,23,28,33,42,47,49,51,53H,3-5,9,12-17H2,1-2H3,(H,40,52);2*6-12,18,23,25,27,32,41-42,44,46,48,50H,13-17H2,1-5H3,(H,40,49);9-17,21,24,27,33H,18-20H2,1-8H3,(H,32,35);2*8-9H,4-7,10-11H2,1-3H3/t;18-,21-,23-,28-,33+,39-;2*18-,23-,25-,27-,32+,39-;24-,27+;;/m.0001../s1
InChIKeySCQCCSJHBNAZRK-UAPFOCDISA-N
MW4979.22 g/mol
LogP18.57
Rot. Bonds104

About [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

[4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 160797531) has the molecular formula C251H302N18O88 and a molecular weight of 4979.22 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID160797531
Molecular FormulaC251H302N18O88
Molecular Weight4979.22 g/mol
Exact Mass4975.97
IUPAC Name[4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.O=C(CCCCCN1C(=O)C=CC1=O)OCCC(=O)N(CCN(CCO)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(N(CCN(CCO)C(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C71H82N8O29.C39H42N2O17.2C39H44N2O13.C31H44N2O4.2C16H23NO6/c80-40-38-72(69(99)106-43-103-60(94)14-6-2-10-31-77-52(86)23-24-53(77)87)34-36-74(58(92)29-42-102-59(93)13-5-1-9-30-76-50(84)21-22-51(76)85)46-17-18-47(64-63(46)67(97)65-48(82)19-20-49(83)66(65)68(64)98)75(71(101)108-45-105-62(96)16-8-4-12-33-79-56(90)27-28-57(79)91)37-35-73(39-41-81)70(100)107-44-104-61(95)15-7-3-11-32-78-54(88)25-26-55(78)89;1-18-33(47)21(40-38(52)56-17-55-27(46)9-4-3-5-12-41-25(44)10-11-26(41)45)13-28(57-18)58-23-15-39(53,24(43)16-42)14-20-30(23)37(51)32-31(35(20)49)34(48)19-7-6-8-22(54-2)29(19)36(32)50;2*1-18-32(44)23(40-37(49)52-17-19-9-11-20(12-10-19)41-38(2,3)4)13-27(53-18)54-25-15-39(50,26(43)16-42)14-22-29(25)36(48)31-30(34(22)46)33(45)21-7-6-8-24(51-5)28(21)35(31)47;1-21(2)27(33-31(6,7)8)26(34)19-24(18-22-12-10-9-11-13-22)28(35)32-25-16-14-23(15-17-25)20-37-29(36)30(3,4)5;2*1-16(2,3)15(21)23-11-22-14(20)7-5-4-6-10-17-12(18)8-9-13(17)19/h17-28,80-83H,1-16,29-45H2;6-8,10-11,18,21,23,28,33,42,47,49,51,53H,3-5,9,12-17H2,1-2H3,(H,40,52);2*6-12,18,23,25,27,32,41-42,44,46,48,50H,13-17H2,1-5H3,(H,40,49);9-17,21,24,27,33H,18-20H2,1-8H3,(H,32,35);2*8-9H,4-7,10-11H2,1-3H3/t;18-,21-,23-,28-,33+,39-;2*18-,23-,25-,27-,32+,39-;24-,27+;;/m.0001../s1
InChIKeySCQCCSJHBNAZRK-UAPFOCDISA-N
XLogP18.57
TPSA1486.05 Ų
H-Bond Donors26
H-Bond Acceptors91
Rotatable Bonds104
Heavy Atoms357
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004979.22
LogP ≤ 518.57
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1091

Analyze [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

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Related Compounds

[(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 159566101
[4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 140707330
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 20643482
4-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 155040021
[4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 159805411
[4-[[4-[[(2R)-6-amino-2-[(1R)-1-[[(2S)-2-aminopropanoyl]amino]-2-phenylethyl]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 45115032
(4-aminophenyl)methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 67476625
4-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]butanamide
CID 164841748
3-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]propanamide
CID 118154724
[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 155040407
tert-butyl N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 66657117
8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid
CID 153020676

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 160797531) is [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.O=C(CCCCCN1C(=O)C=CC1=O)OCCC(=O)N(CCN(CCO)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(N(CCN(CCO)C(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)OCOC(=O)CCCCCN2C(=O)C=CC2=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is SCQCCSJHBNAZRK-UAPFOCDISA-N. The full InChI is InChI=1S/C71H82N8O29.C39H42N2O17.2C39H44N2O13.C31H44N2O4.2C16H23NO6/c80-40-38-72(69(99)106-43-103-60(94)14-6-2-10-31-77-52(86)23-24-53(77)87)34-36-74(58(92)29-42-102-59(93)13-5-1-9-30-76-50(84)21-22-51(76)85)46-17-18-47(64-63(46)67(97)65-48(82)19-20-49(83)66(65)68(64)98)75(71(101)108-45-105-62(96)16-8-4-12-33-79-56(90)27-28-57(79)91)37-35-73(39-41-81)70(100)107-44-104-61(95)15-7-3-11-32-78-54(88)25-26-55(78)89;1-18-33(47)21(40-38(52)56-17-55-27(46)9-4-3-5-12-41-25(44)10-11-26(41)45)13-28(57-18)58-23-15-39(53,24(43)16-42)14-20-30(23)37(51)32-31(35(20)49)34(48)19-7-6-8-22(54-2)29(19)36(32)50;2*1-18-32(44)23(40-37(49)52-17-19-9-11-20(12-10-19)41-38(2,3)4)13-27(53-18)54-25-15-39(50,26(43)16-42)14-22-29(25)36(48)31-30(34(22)46)33(45)21-7-6-8-24(51-5)28(21)35(31)47;1-21(2)27(33-31(6,7)8)26(34)19-24(18-22-12-10-9-11-13-22)28(35)32-25-16-14-23(15-17-25)20-37-29(36)30(3,4)5;2*1-16(2,3)15(21)23-11-22-14(20)7-5-4-6-10-17-12(18)8-9-13(17)19/h17-28,80-83H,1-16,29-45H2;6-8,10-11,18,21,23,28,33,42,47,49,51,53H,3-5,9,12-17H2,1-2H3,(H,40,52);2*6-12,18,23,25,27,32,41-42,44,46,48,50H,13-17H2,1-5H3,(H,40,49);9-17,21,24,27,33H,18-20H2,1-8H3,(H,32,35);2*8-9H,4-7,10-11H2,1-3H3/t;18-,21-,23-,28-,33+,39-;2*18-,23-,25-,27-,32+,39-;24-,27+;;/m.0001../s1.
What are the key properties of [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 4979.22 g/mol, XLogP of 18.57, 104 rotatable bonds, 26 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-benzyl-5-(tert-butylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);bis(2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate);[3-[[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethoxycarbonyl-(2-hydroxyethyl)amino]ethyl]amino]-3-oxopropyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 160797531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).