tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid

C177H228N14O49 — CID 157062751

IUPACtert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid
SMILESCCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC(=O)O)C(=O)NCCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC(=O)O)C(=O)NCCCc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)NCCCc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O)C(C)O.CCC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)[C@@H](C)C(C)C)C(=O)CC(CC(=O)OC(C)(C)C)C(=O)NCCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O
InChIInChI=1S/C51H73N3O12.C44H55N5O12.C42H50N4O12.C40H50N2O13/c1-13-29(4)45(54-49(64)32(25-37(57)31(6)28(2)3)18-22-39(59)65-50(7,8)9)38(58)26-33(27-40(60)66-51(10,11)12)48(63)53-24-16-14-15-23-52-34-19-21-36(56)44-42(34)47(62)43-35(55)20-17-30(5)41(43)46(44)61;1-5-23(2)25(4)33(52)17-26(10-14-35(54)55)44(61)49-30(20-28-21-45-22-48-28)34(53)18-27(19-36(56)57)43(60)47-16-8-6-7-15-46-29-11-13-32(51)40-38(29)42(59)39-31(50)12-9-24(3)37(39)41(40)58;1-5-21(2)23(4)31(49)15-25(10-13-33(51)52)42(58)46-28(18-27-19-43-20-45-27)32(50)16-26(17-34(53)54)41(57)44-14-6-7-24-9-12-30(48)38-36(24)40(56)37-29(47)11-8-22(3)35(37)39(38)55;1-6-19(2)21(4)28(46)16-24(11-14-30(48)49)40(55)42-36(22(5)43)29(47)17-25(18-31(50)51)39(54)41-15-7-8-23-10-13-27(45)35-33(23)38(53)34-26(44)12-9-20(3)32(34)37(35)52/h17,19-21,28-29,31-33,45,52,55-56H,13-16,18,22-27H2,1-12H3,(H,53,63)(H,54,64);9,11-13,21-23,25-27,30,46,50-51H,5-8,10,14-20H2,1-4H3,(H,45,48)(H,47,60)(H,49,61)(H,54,55)(H,56,57);8-9,11-12,19-21,23,25-26,28,47-48H,5-7,10,13-18H2,1-4H3,(H,43,45)(H,44,57)(H,46,58)(H,51,52)(H,53,54);9-10,12-13,19,21-22,24-25,36,43-45H,6-8,11,14-18H2,1-5H3,(H,41,54)(H,42,55)(H,48,49)(H,50,51)/t29?,31-,32+,33?,45-;23?,25-,26+,27-,30-;21?,23-,25+,26-,28-;19?,21-,22?,24+,25-,36-/m0000/s1
InChIKeyABNADEPXFPKXJH-LHUNEDGGSA-N
MW3335.82 g/mol
LogP19.33
Rot. Bonds92

About tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid

tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid (PubChem CID 157062751) has the molecular formula C177H228N14O49 and a molecular weight of 3335.82 g/mol. Its IUPAC name is tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid.

Molecular Properties

Compound Nametert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid
PubChem CID157062751
Molecular FormulaC177H228N14O49
Molecular Weight3335.82 g/mol
Exact Mass3333.58
IUPAC Nametert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid
SMILESCCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC(=O)O)C(=O)NCCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC(=O)O)C(=O)NCCCc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)NCCCc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O)C(C)O.CCC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)[C@@H](C)C(C)C)C(=O)CC(CC(=O)OC(C)(C)C)C(=O)NCCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O
InChIInChI=1S/C51H73N3O12.C44H55N5O12.C42H50N4O12.C40H50N2O13/c1-13-29(4)45(54-49(64)32(25-37(57)31(6)28(2)3)18-22-39(59)65-50(7,8)9)38(58)26-33(27-40(60)66-51(10,11)12)48(63)53-24-16-14-15-23-52-34-19-21-36(56)44-42(34)47(62)43-35(55)20-17-30(5)41(43)46(44)61;1-5-23(2)25(4)33(52)17-26(10-14-35(54)55)44(61)49-30(20-28-21-45-22-48-28)34(53)18-27(19-36(56)57)43(60)47-16-8-6-7-15-46-29-11-13-32(51)40-38(29)42(59)39-31(50)12-9-24(3)37(39)41(40)58;1-5-21(2)23(4)31(49)15-25(10-13-33(51)52)42(58)46-28(18-27-19-43-20-45-27)32(50)16-26(17-34(53)54)41(57)44-14-6-7-24-9-12-30(48)38-36(24)40(56)37-29(47)11-8-22(3)35(37)39(38)55;1-6-19(2)21(4)28(46)16-24(11-14-30(48)49)40(55)42-36(22(5)43)29(47)17-25(18-31(50)51)39(54)41-15-7-8-23-10-13-27(45)35-33(23)38(53)34-26(44)12-9-20(3)32(34)37(35)52/h17,19-21,28-29,31-33,45,52,55-56H,13-16,18,22-27H2,1-12H3,(H,53,63)(H,54,64);9,11-13,21-23,25-27,30,46,50-51H,5-8,10,14-20H2,1-4H3,(H,45,48)(H,47,60)(H,49,61)(H,54,55)(H,56,57);8-9,11-12,19-21,23,25-26,28,47-48H,5-7,10,13-18H2,1-4H3,(H,43,45)(H,44,57)(H,46,58)(H,51,52)(H,53,54);9-10,12-13,19,21-22,24-25,36,43-45H,6-8,11,14-18H2,1-5H3,(H,41,54)(H,42,55)(H,48,49)(H,50,51)/t29?,31-,32+,33?,45-;23?,25-,26+,27-,30-;21?,23-,25+,26-,28-;19?,21-,22?,24+,25-,36-/m0000/s1
InChIKeyABNADEPXFPKXJH-LHUNEDGGSA-N
XLogP19.33
TPSA1045.81 Ų
H-Bond Donors27
H-Bond Acceptors47
Rotatable Bonds92
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003335.82
LogP ≤ 519.33
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1047

Analyze tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid?
The IUPAC name of tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid (CID 157062751) is tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid.
What is the SMILES notation for tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid?
The canonical SMILES for tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid is CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC(=O)O)C(=O)NCCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CC(=O)O)C(=O)NCCCc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.CCC(C)[C@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)NCCCc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O)C(C)O.CCC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)[C@@H](C)C(C)C)C(=O)CC(CC(=O)OC(C)(C)C)C(=O)NCCCCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(C)c1C2=O.
What is the InChIKey of tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid?
The InChIKey is ABNADEPXFPKXJH-LHUNEDGGSA-N. The full InChI is InChI=1S/C51H73N3O12.C44H55N5O12.C42H50N4O12.C40H50N2O13/c1-13-29(4)45(54-49(64)32(25-37(57)31(6)28(2)3)18-22-39(59)65-50(7,8)9)38(58)26-33(27-40(60)66-51(10,11)12)48(63)53-24-16-14-15-23-52-34-19-21-36(56)44-42(34)47(62)43-35(55)20-17-30(5)41(43)46(44)61;1-5-23(2)25(4)33(52)17-26(10-14-35(54)55)44(61)49-30(20-28-21-45-22-48-28)34(53)18-27(19-36(56)57)43(60)47-16-8-6-7-15-46-29-11-13-32(51)40-38(29)42(59)39-31(50)12-9-24(3)37(39)41(40)58;1-5-21(2)23(4)31(49)15-25(10-13-33(51)52)42(58)46-28(18-27-19-43-20-45-27)32(50)16-26(17-34(53)54)41(57)44-14-6-7-24-9-12-30(48)38-36(24)40(56)37-29(47)11-8-22(3)35(37)39(38)55;1-6-19(2)21(4)28(46)16-24(11-14-30(48)49)40(55)42-36(22(5)43)29(47)17-25(18-31(50)51)39(54)41-15-7-8-23-10-13-27(45)35-33(23)38(53)34-26(44)12-9-20(3)32(34)37(35)52/h17,19-21,28-29,31-33,45,52,55-56H,13-16,18,22-27H2,1-12H3,(H,53,63)(H,54,64);9,11-13,21-23,25-27,30,46,50-51H,5-8,10,14-20H2,1-4H3,(H,45,48)(H,47,60)(H,49,61)(H,54,55)(H,56,57);8-9,11-12,19-21,23,25-26,28,47-48H,5-7,10,13-18H2,1-4H3,(H,43,45)(H,44,57)(H,46,58)(H,51,52)(H,53,54);9-10,12-13,19,21-22,24-25,36,43-45H,6-8,11,14-18H2,1-5H3,(H,41,54)(H,42,55)(H,48,49)(H,50,51)/t29?,31-,32+,33?,45-;23?,25-,26+,27-,30-;21?,23-,25+,26-,28-;19?,21-,22?,24+,25-,36-/m0000/s1.
What are the key properties of tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid?
tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid has a molecular weight of 3335.82 g/mol, XLogP of 19.33, 92 rotatable bonds, 27 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S)-4-[[(4S,7S)-7-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylcarbamoyl]-3-methyl-9-[(2-methylpropan-2-yl)oxy]-5,9-dioxononan-4-yl]carbamoyl]-7,8-dimethyl-6-oxononanoate;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[5-[(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)amino]pentylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(3S,6S)-6-(carboxymethyl)-7-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid;(4R,7S)-4-[[(2S,5S)-5-(carboxymethyl)-6-[3-(4,8-dihydroxy-5-methyl-9,10-dioxoanthracen-1-yl)propylamino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-7,8-dimethyl-6-oxodecanoic acid is sourced from PubChem (CID 157062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).