(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C99H167N42O20S3+ — CID 121419460

IUPAC(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)CC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O
InChIInChI=1S/C99H166N42O20S3/c1-7-75(142)129-60(24-15-40-120-89(101)102)79(146)130-61(25-16-41-121-90(103)104)80(147)131-62(26-17-42-122-91(105)106)81(148)132-63(27-18-43-123-92(107)108)82(149)133-64(28-19-44-124-93(109)110)83(150)134-65(29-20-45-125-94(111)112)84(151)135-66(30-21-46-126-95(113)114)85(152)136-67(31-22-47-127-96(115)116)86(153)137-68(32-23-48-128-97(117)118)87(154)138-69(78(100)145)55-162-72-54-77(144)141(88(72)155)51-49-119-76(143)35-13-10-14-50-140-71-39-37-57(164(159,160)161)53-59(71)99(5,6)74(140)34-12-9-11-33-73-98(3,4)58-52-56(163(156,157)158)36-38-70(58)139(73)8-2/h9,11-12,33-34,36-39,52-53,60-69,72H,7-8,10,13-32,35,40-51,54-55H2,1-6H3,(H50-,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161)/p+1/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,72?/m1/s1
InChIKeyVZGANYOYCGBBHS-LNHRPXSHSA-O
MW2361.90 g/mol
LogP-6.98
Rot. Bonds75

About (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 121419460) has the molecular formula C99H167N42O20S3+ and a molecular weight of 2361.90 g/mol. Its IUPAC name is (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
PubChem CID121419460
Molecular FormulaC99H167N42O20S3+
Molecular Weight2361.90 g/mol
Exact Mass2360.25
IUPAC Name(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)CC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O
InChIInChI=1S/C99H166N42O20S3/c1-7-75(142)129-60(24-15-40-120-89(101)102)79(146)130-61(25-16-41-121-90(103)104)80(147)131-62(26-17-42-122-91(105)106)81(148)132-63(27-18-43-123-92(107)108)82(149)133-64(28-19-44-124-93(109)110)83(150)134-65(29-20-45-125-94(111)112)84(151)135-66(30-21-46-126-95(113)114)85(152)136-67(31-22-47-127-96(115)116)86(153)137-68(32-23-48-128-97(117)118)87(154)138-69(78(100)145)55-162-72-54-77(144)141(88(72)155)51-49-119-76(143)35-13-10-14-50-140-71-39-37-57(164(159,160)161)53-59(71)99(5,6)74(140)34-12-9-11-33-73-98(3,4)58-52-56(163(156,157)158)36-38-70(58)139(73)8-2/h9,11-12,33-34,36-39,52-53,60-69,72H,7-8,10,13-32,35,40-51,54-55H2,1-6H3,(H50-,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161)/p+1/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,72?/m1/s1
InChIKeyVZGANYOYCGBBHS-LNHRPXSHSA-O
XLogP-6.98
TPSA1072.66 Ų
H-Bond Donors41
H-Bond Acceptors29
Rotatable Bonds75
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002361.90
LogP ≤ 5-6.98
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-1-[6-[2-[3-[(2R)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 131991126
(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2R)-2-methyl-3-methylsulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 121419464
(2E)-1-[6-[2-[3-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-methylsulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 122461260
(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-7-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2R)-2-methyl-3-methylsulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-iminoheptanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 118919582
(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 158283067
(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-ethylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 158892110
(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,6S,9R)-12-carbamimidamido-9-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2,6-bis(3-carbamimidamidopropyl)-5,8-dioxododecanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 158277760
(2E)-1-[6-[2-[3-[(2S,5S)-8-carbamimidamido-5-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(3R)-6-carbamimidamido-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-2-[3-(2-methoxyethoxy)propanoylamino]-3-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 158147622
(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 159356363
(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 121419465
(2E)-1-[6-[2-[3-[(2S,5R)-10-amino-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-5-methyl-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-10-imino-4-oxodecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 172921971
(2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 172957554

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 121419460) is (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)CC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O.
What is the InChIKey of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is VZGANYOYCGBBHS-LNHRPXSHSA-O. The full InChI is InChI=1S/C99H166N42O20S3/c1-7-75(142)129-60(24-15-40-120-89(101)102)79(146)130-61(25-16-41-121-90(103)104)80(147)131-62(26-17-42-122-91(105)106)81(148)132-63(27-18-43-123-92(107)108)82(149)133-64(28-19-44-124-93(109)110)83(150)134-65(29-20-45-125-94(111)112)84(151)135-66(30-21-46-126-95(113)114)85(152)136-67(31-22-47-127-96(115)116)86(153)137-68(32-23-48-128-97(117)118)87(154)138-69(78(100)145)55-162-72-54-77(144)141(88(72)155)51-49-119-76(143)35-13-10-14-50-140-71-39-37-57(164(159,160)161)53-59(71)99(5,6)74(140)34-12-9-11-33-73-98(3,4)58-52-56(163(156,157)158)36-38-70(58)139(73)8-2/h9,11-12,33-34,36-39,52-53,60-69,72H,7-8,10,13-32,35,40-51,54-55H2,1-6H3,(H50-,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161)/p+1/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,72?/m1/s1.
What are the key properties of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 2361.90 g/mol, XLogP of -6.98, 75 rotatable bonds, 41 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 121419460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).