[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)

C231H295F3N42O56 — CID 167547136

IUPAC[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)
SMILESCC(=O)N(C)CCC[C@H](CC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCNC(=O)C(F)(F)F.CC(=O)N(C)CCC[C@H](CC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCNC(=O)CCC(CC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C)C(C)(C)C.CC(=O)N(O)CCC[C@H](CC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)CCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)OC=O.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)cc1.O=C=O.O=C=O
InChIInChI=1S/C88H110N14O17.C57H65F3N6O13.C51H74N14O16.C33H46N8O6.2CO2/c1-55(103)99(10)47-23-30-61(74(107)37-22-46-91-76(109)45-40-62(87(4,5)6)51-65(106)43-44-73(84(114)117-88(7,8)9)95-80(110)58-38-41-64(42-39-58)100(11)53-63-52-92-79-77(93-63)78(89)97-85(90)98-79)50-75(108)71(35-24-48-101(56(2)104)118-82(112)59-26-14-12-15-27-59)94-81(111)72(36-25-49-102(57(3)105)119-83(113)60-28-16-13-17-29-60)96-86(115)116-54-70-68-33-20-18-31-66(68)67-32-19-21-34-69(67)70;1-37(67)64(4)32-16-23-42(50(70)30-15-31-61-55(75)57(58,59)60)35-51(71)48(28-17-33-65(38(2)68)78-53(73)40-19-7-5-8-20-40)62-52(72)49(29-18-34-66(39(3)69)79-54(74)41-21-9-6-10-22-41)63-56(76)77-36-47-45-26-13-11-24-43(45)44-25-12-14-27-46(44)47;1-30(67)63(78)22-6-9-34(25-43(72)40(11-8-24-65(80)32(3)69)58-49(75)39(52)10-7-23-64(79)31(2)68)42(71)12-5-21-55-44(73)20-18-38(81-29-66)26-37(70)17-19-41(50(76)77)59-48(74)33-13-15-36(16-14-33)62(4)28-35-27-56-47-45(57-35)46(53)60-51(54)61-47;1-32(2,3)20(10-15-25(43)44)16-23(42)13-14-24(30(46)47-33(4,5)6)38-29(45)19-8-11-22(12-9-19)41(7)18-21-17-36-28-26(37-21)27(34)39-31(35)40-28;2*2-1-3/h12-21,26-29,31-34,38-39,41-42,52,61-62,70-73H,22-25,30,35-37,40,43-51,53-54H2,1-11H3,(H,91,109)(H,94,111)(H,95,110)(H,96,115)(H4,89,90,92,97,98);5-14,19-22,24-27,42,47-49H,15-18,23,28-36H2,1-4H3,(H,61,75)(H,62,72)(H,63,76);13-16,27,29,34,38-41,78-80H,5-12,17-26,28,52H2,1-4H3,(H,55,73)(H,58,75)(H,59,74)(H,76,77)(H4,53,54,56,60,61);8-9,11-12,17,20,24H,10,13-16,18H2,1-7H3,(H,38,45)(H,43,44)(H4,34,35,36,39,40);;/t61-,62?,71+,72+,73+;42-,48+,49+;34-,38-,39+,40+,41+;20-,24+;;/m1111../s1
InChIKeyBXXQRRNHJDUDLL-VHMJVIFUSA-N
MW4613.13 g/mol
LogP20.51
Rot. Bonds120

About [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)

[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide) (PubChem CID 167547136) has the molecular formula C231H295F3N42O56 and a molecular weight of 4613.13 g/mol. Its IUPAC name is [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide).

Molecular Properties

Compound Name[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)
PubChem CID167547136
Molecular FormulaC231H295F3N42O56
Molecular Weight4613.13 g/mol
Exact Mass4610.15
IUPAC Name[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)
SMILESCC(=O)N(C)CCC[C@H](CC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCNC(=O)C(F)(F)F.CC(=O)N(C)CCC[C@H](CC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCNC(=O)CCC(CC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C)C(C)(C)C.CC(=O)N(O)CCC[C@H](CC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)CCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)OC=O.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)cc1.O=C=O.O=C=O
InChIInChI=1S/C88H110N14O17.C57H65F3N6O13.C51H74N14O16.C33H46N8O6.2CO2/c1-55(103)99(10)47-23-30-61(74(107)37-22-46-91-76(109)45-40-62(87(4,5)6)51-65(106)43-44-73(84(114)117-88(7,8)9)95-80(110)58-38-41-64(42-39-58)100(11)53-63-52-92-79-77(93-63)78(89)97-85(90)98-79)50-75(108)71(35-24-48-101(56(2)104)118-82(112)59-26-14-12-15-27-59)94-81(111)72(36-25-49-102(57(3)105)119-83(113)60-28-16-13-17-29-60)96-86(115)116-54-70-68-33-20-18-31-66(68)67-32-19-21-34-69(67)70;1-37(67)64(4)32-16-23-42(50(70)30-15-31-61-55(75)57(58,59)60)35-51(71)48(28-17-33-65(38(2)68)78-53(73)40-19-7-5-8-20-40)62-52(72)49(29-18-34-66(39(3)69)79-54(74)41-21-9-6-10-22-41)63-56(76)77-36-47-45-26-13-11-24-43(45)44-25-12-14-27-46(44)47;1-30(67)63(78)22-6-9-34(25-43(72)40(11-8-24-65(80)32(3)69)58-49(75)39(52)10-7-23-64(79)31(2)68)42(71)12-5-21-55-44(73)20-18-38(81-29-66)26-37(70)17-19-41(50(76)77)59-48(74)33-13-15-36(16-14-33)62(4)28-35-27-56-47-45(57-35)46(53)60-51(54)61-47;1-32(2,3)20(10-15-25(43)44)16-23(42)13-14-24(30(46)47-33(4,5)6)38-29(45)19-8-11-22(12-9-19)41(7)18-21-17-36-28-26(37-21)27(34)39-31(35)40-28;2*2-1-3/h12-21,26-29,31-34,38-39,41-42,52,61-62,70-73H,22-25,30,35-37,40,43-51,53-54H2,1-11H3,(H,91,109)(H,94,111)(H,95,110)(H,96,115)(H4,89,90,92,97,98);5-14,19-22,24-27,42,47-49H,15-18,23,28-36H2,1-4H3,(H,61,75)(H,62,72)(H,63,76);13-16,27,29,34,38-41,78-80H,5-12,17-26,28,52H2,1-4H3,(H,55,73)(H,58,75)(H,59,74)(H,76,77)(H4,53,54,56,60,61);8-9,11-12,17,20,24H,10,13-16,18H2,1-7H3,(H,38,45)(H,43,44)(H4,34,35,36,39,40);;/t61-,62?,71+,72+,73+;42-,48+,49+;34-,38-,39+,40+,41+;20-,24+;;/m1111../s1
InChIKeyBXXQRRNHJDUDLL-VHMJVIFUSA-N
XLogP20.51
TPSA1409.19 Ų
H-Bond Donors23
H-Bond Acceptors76
Rotatable Bonds120
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004613.13
LogP ≤ 520.51
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1076

Analyze [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)?
The IUPAC name of [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide) (CID 167547136) is [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide).
What is the SMILES notation for [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)?
The canonical SMILES for [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide) is CC(=O)N(C)CCC[C@H](CC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCNC(=O)C(F)(F)F.CC(=O)N(C)CCC[C@H](CC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)[C@H](CCCN(OC(=O)c1ccccc1)C(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCNC(=O)CCC(CC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C)C(C)(C)C.CC(=O)N(O)CCC[C@H](CC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)CCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)OC=O.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)cc1.O=C=O.O=C=O.
What is the InChIKey of [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)?
The InChIKey is BXXQRRNHJDUDLL-VHMJVIFUSA-N. The full InChI is InChI=1S/C88H110N14O17.C57H65F3N6O13.C51H74N14O16.C33H46N8O6.2CO2/c1-55(103)99(10)47-23-30-61(74(107)37-22-46-91-76(109)45-40-62(87(4,5)6)51-65(106)43-44-73(84(114)117-88(7,8)9)95-80(110)58-38-41-64(42-39-58)100(11)53-63-52-92-79-77(93-63)78(89)97-85(90)98-79)50-75(108)71(35-24-48-101(56(2)104)118-82(112)59-26-14-12-15-27-59)94-81(111)72(36-25-49-102(57(3)105)119-83(113)60-28-16-13-17-29-60)96-86(115)116-54-70-68-33-20-18-31-66(68)67-32-19-21-34-69(67)70;1-37(67)64(4)32-16-23-42(50(70)30-15-31-61-55(75)57(58,59)60)35-51(71)48(28-17-33-65(38(2)68)78-53(73)40-19-7-5-8-20-40)62-52(72)49(29-18-34-66(39(3)69)79-54(74)41-21-9-6-10-22-41)63-56(76)77-36-47-45-26-13-11-24-43(45)44-25-12-14-27-46(44)47;1-30(67)63(78)22-6-9-34(25-43(72)40(11-8-24-65(80)32(3)69)58-49(75)39(52)10-7-23-64(79)31(2)68)42(71)12-5-21-55-44(73)20-18-38(81-29-66)26-37(70)17-19-41(50(76)77)59-48(74)33-13-15-36(16-14-33)62(4)28-35-27-56-47-45(57-35)46(53)60-51(54)61-47;1-32(2,3)20(10-15-25(43)44)16-23(42)13-14-24(30(46)47-33(4,5)6)38-29(45)19-8-11-22(12-9-19)41(7)18-21-17-36-28-26(37-21)27(34)39-31(35)40-28;2*2-1-3/h12-21,26-29,31-34,38-39,41-42,52,61-62,70-73H,22-25,30,35-37,40,43-51,53-54H2,1-11H3,(H,91,109)(H,94,111)(H,95,110)(H,96,115)(H4,89,90,92,97,98);5-14,19-22,24-27,42,47-49H,15-18,23,28-36H2,1-4H3,(H,61,75)(H,62,72)(H,63,76);13-16,27,29,34,38-41,78-80H,5-12,17-26,28,52H2,1-4H3,(H,55,73)(H,58,75)(H,59,74)(H,76,77)(H4,53,54,56,60,61);8-9,11-12,17,20,24H,10,13-16,18H2,1-7H3,(H,38,45)(H,43,44)(H4,34,35,36,39,40);;/t61-,62?,71+,72+,73+;42-,48+,49+;34-,38-,39+,40+,41+;20-,24+;;/m1111../s1.
What are the key properties of [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide)?
[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide) has a molecular weight of 4613.13 g/mol, XLogP of 20.51, 120 rotatable bonds, 23 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-11-[[(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoyl]amino]-5,8-dioxoundecyl]amino] benzoate;[acetyl-[(4S,7R)-4-[[(2S)-5-[acetyl(benzoyloxy)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-7-[3-[acetyl(methyl)amino]propyl]-5,8-dioxo-11-[(2,2,2-trifluoroacetyl)amino]undecyl]amino] benzoate;(2S,7R)-10-[[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-7-formyloxy-5,10-dioxodecanoic acid;(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid;bis(carbon dioxide) is sourced from PubChem (CID 167547136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).