3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

C157H199N47O35S6 — CID 158115136

IUPAC3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
SMILESCC(=O)[C@@H]1CSSC[C@H](N2C(=O)CNC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.CC(=O)[C@@H]1CSSC[C@H](NC(=O)CN2C(=O)N[C@H](CCCN=C(N)N)C2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.CCCC[C@@H]1NC(=O)N(CC(=O)N[C@H]2CSSC[C@@H](C(C)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC2=O)C1=O
InChIInChI=1S/C57H71N15O12S2.C53H70N18O12S2.C47H58N14O11S2/c1-3-4-13-41-55(83)72(57(84)71-41)27-47(74)64-46-29-86-85-28-45(31(2)73)70-52(80)43(23-35-25-62-38-14-8-7-12-37(35)38)68-49(77)39(15-9-20-61-56(58)59)65-51(79)42(22-32-16-17-33-10-5-6-11-34(33)21-32)67-53(81)44(24-36-26-60-30-63-36)69-50(78)40(66-54(46)82)18-19-48(75)76;1-28(72)40-25-84-85-26-41(63-42(73)24-71-50(82)36(70-53(71)83)14-8-18-60-52(56)57)49(81)65-35(15-16-43(74)75)45(77)68-39(21-31-23-58-27-62-31)48(80)66-37(19-29-9-3-2-4-10-29)46(78)64-34(13-7-17-59-51(54)55)44(76)67-38(47(79)69-40)20-30-22-61-33-12-6-5-11-32(30)33;1-25(62)36-22-73-74-23-37(61-38(63)21-53-47(61)72)45(71)56-32(13-14-39(64)65)41(67)59-35(18-28-20-50-24-54-28)44(70)57-33(16-26-8-3-2-4-9-26)42(68)55-31(12-7-15-51-46(48)49)40(66)58-34(43(69)60-36)17-27-19-52-30-11-6-5-10-29(27)30/h5-8,10-12,14,16-17,21,25-26,30,39-46,62H,3-4,9,13,15,18-20,22-24,27-29H2,1-2H3,(H,60,63)(H,64,74)(H,65,79)(H,66,82)(H,67,81)(H,68,77)(H,69,78)(H,70,80)(H,71,84)(H,75,76)(H4,58,59,61);2-6,9-12,22-23,27,34-41,61H,7-8,13-21,24-26H2,1H3,(H,58,62)(H,63,73)(H,64,78)(H,65,81)(H,66,80)(H,67,76)(H,68,77)(H,69,79)(H,70,83)(H,74,75)(H4,54,55,59)(H4,56,57,60);2-6,8-11,19-20,24,31-37,52H,7,12-18,21-23H2,1H3,(H,50,54)(H,53,72)(H,55,68)(H,56,71)(H,57,70)(H,58,66)(H,59,67)(H,60,69)(H,64,65)(H4,48,49,51)/t39-,40-,41-,42+,43-,44-,45-,46-;34-,35-,36+,37+,38-,39-,40-,41-;31-,32-,33+,34-,35-,36-,37-/m000/s1
InChIKeyFQXFJXHZHXEFSC-LICVHLQQSA-N
MW3497.01 g/mol
LogP-3.68
Rot. Bonds56

About 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (PubChem CID 158115136) has the molecular formula C157H199N47O35S6 and a molecular weight of 3497.01 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
PubChem CID158115136
Molecular FormulaC157H199N47O35S6
Molecular Weight3497.01 g/mol
Exact Mass3494.36
IUPAC Name3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
SMILESCC(=O)[C@@H]1CSSC[C@H](N2C(=O)CNC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.CC(=O)[C@@H]1CSSC[C@H](NC(=O)CN2C(=O)N[C@H](CCCN=C(N)N)C2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.CCCC[C@@H]1NC(=O)N(CC(=O)N[C@H]2CSSC[C@@H](C(C)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC2=O)C1=O
InChIInChI=1S/C57H71N15O12S2.C53H70N18O12S2.C47H58N14O11S2/c1-3-4-13-41-55(83)72(57(84)71-41)27-47(74)64-46-29-86-85-28-45(31(2)73)70-52(80)43(23-35-25-62-38-14-8-7-12-37(35)38)68-49(77)39(15-9-20-61-56(58)59)65-51(79)42(22-32-16-17-33-10-5-6-11-34(33)21-32)67-53(81)44(24-36-26-60-30-63-36)69-50(78)40(66-54(46)82)18-19-48(75)76;1-28(72)40-25-84-85-26-41(63-42(73)24-71-50(82)36(70-53(71)83)14-8-18-60-52(56)57)49(81)65-35(15-16-43(74)75)45(77)68-39(21-31-23-58-27-62-31)48(80)66-37(19-29-9-3-2-4-10-29)46(78)64-34(13-7-17-59-51(54)55)44(76)67-38(47(79)69-40)20-30-22-61-33-12-6-5-11-32(30)33;1-25(62)36-22-73-74-23-37(61-38(63)21-53-47(61)72)45(71)56-32(13-14-39(64)65)41(67)59-35(18-28-20-50-24-54-28)44(70)57-33(16-26-8-3-2-4-9-26)42(68)55-31(12-7-15-51-46(48)49)40(66)58-34(43(69)60-36)17-27-19-52-30-11-6-5-10-29(27)30/h5-8,10-12,14,16-17,21,25-26,30,39-46,62H,3-4,9,13,15,18-20,22-24,27-29H2,1-2H3,(H,60,63)(H,64,74)(H,65,79)(H,66,82)(H,67,81)(H,68,77)(H,69,78)(H,70,80)(H,71,84)(H,75,76)(H4,58,59,61);2-6,9-12,22-23,27,34-41,61H,7-8,13-21,24-26H2,1H3,(H,58,62)(H,63,73)(H,64,78)(H,65,81)(H,66,80)(H,67,76)(H,68,77)(H,69,79)(H,70,83)(H,74,75)(H4,54,55,59)(H4,56,57,60);2-6,8-11,19-20,24,31-37,52H,7,12-18,21-23H2,1H3,(H,50,54)(H,53,72)(H,55,68)(H,56,71)(H,57,70)(H,58,66)(H,59,67)(H,60,69)(H,64,65)(H4,48,49,51)/t39-,40-,41-,42+,43-,44-,45-,46-;34-,35-,36+,37+,38-,39-,40-,41-;31-,32-,33+,34-,35-,36-,37-/m000/s1
InChIKeyFQXFJXHZHXEFSC-LICVHLQQSA-N
XLogP-3.68
TPSA1284.35 Ų
H-Bond Donors40
H-Bond Acceptors45
Rotatable Bonds56
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003497.01
LogP ≤ 5-3.68
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1045

Analyze 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid with MolForge

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Related Compounds

3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
CID 59409658
N-[(4R,7S,10S,13R,16S,19R,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]-2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetamide;N-[(4R,7S,10S,13R,16S,19R,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide;N-[(4R,7S,10S,13R,16S,19R,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19-trimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]-2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetamide;N-[(4R,7S,10S,13R,16S,19R,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19-trimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 161101436
28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 139600795
(4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 175663184
3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
CID 134470373
(4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
CID 175713676
3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
CID 91529323
3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
CID 70685156
(7S,10S,16S,19R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
CID 165364078
(10S,16S,19R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;acetic acid
CID 171703369
(4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid
CID 175707871
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 162675582

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?
The IUPAC name of 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (CID 158115136) is 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid.
What is the SMILES notation for 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?
The canonical SMILES for 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid is CC(=O)[C@@H]1CSSC[C@H](N2C(=O)CNC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.CC(=O)[C@@H]1CSSC[C@H](NC(=O)CN2C(=O)N[C@H](CCCN=C(N)N)C2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.CCCC[C@@H]1NC(=O)N(CC(=O)N[C@H]2CSSC[C@@H](C(C)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC2=O)C1=O.
What is the InChIKey of 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?
The InChIKey is FQXFJXHZHXEFSC-LICVHLQQSA-N. The full InChI is InChI=1S/C57H71N15O12S2.C53H70N18O12S2.C47H58N14O11S2/c1-3-4-13-41-55(83)72(57(84)71-41)27-47(74)64-46-29-86-85-28-45(31(2)73)70-52(80)43(23-35-25-62-38-14-8-7-12-37(35)38)68-49(77)39(15-9-20-61-56(58)59)65-51(79)42(22-32-16-17-33-10-5-6-11-34(33)21-32)67-53(81)44(24-36-26-60-30-63-36)69-50(78)40(66-54(46)82)18-19-48(75)76;1-28(72)40-25-84-85-26-41(63-42(73)24-71-50(82)36(70-53(71)83)14-8-18-60-52(56)57)49(81)65-35(15-16-43(74)75)45(77)68-39(21-31-23-58-27-62-31)48(80)66-37(19-29-9-3-2-4-10-29)46(78)64-34(13-7-17-59-51(54)55)44(76)67-38(47(79)69-40)20-30-22-61-33-12-6-5-11-32(30)33;1-25(62)36-22-73-74-23-37(61-38(63)21-53-47(61)72)45(71)56-32(13-14-39(64)65)41(67)59-35(18-28-20-50-24-54-28)44(70)57-33(16-26-8-3-2-4-9-26)42(68)55-31(12-7-15-51-46(48)49)40(66)58-34(43(69)60-36)17-27-19-52-30-11-6-5-10-29(27)30/h5-8,10-12,14,16-17,21,25-26,30,39-46,62H,3-4,9,13,15,18-20,22-24,27-29H2,1-2H3,(H,60,63)(H,64,74)(H,65,79)(H,66,82)(H,67,81)(H,68,77)(H,69,78)(H,70,80)(H,71,84)(H,75,76)(H4,58,59,61);2-6,9-12,22-23,27,34-41,61H,7-8,13-21,24-26H2,1H3,(H,58,62)(H,63,73)(H,64,78)(H,65,81)(H,66,80)(H,67,76)(H,68,77)(H,69,79)(H,70,83)(H,74,75)(H4,54,55,59)(H4,56,57,60);2-6,8-11,19-20,24,31-37,52H,7,12-18,21-23H2,1H3,(H,50,54)(H,53,72)(H,55,68)(H,56,71)(H,57,70)(H,58,66)(H,59,67)(H,60,69)(H,64,65)(H4,48,49,51)/t39-,40-,41-,42+,43-,44-,45-,46-;34-,35-,36+,37+,38-,39-,40-,41-;31-,32-,33+,34-,35-,36-,37-/m000/s1.
What are the key properties of 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?
3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid has a molecular weight of 3497.01 g/mol, XLogP of -3.68, 56 rotatable bonds, 40 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-[[2-[(4R)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,5-dioxoimidazolidin-1-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid;3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid is sourced from PubChem (CID 158115136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).