(2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid

(2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid (PubChem CID 59414165) has the molecular formula C105H141N21O20S2+2 and a molecular weight of 2081.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid
PubChem CID	59414165
Molecular Formula	C105H141N21O20S2+2
Molecular Weight	2081.54 g/mol
Exact Mass	2080.01
IUPAC Name	(2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CCCCNC(=O)CCCN(C)c1ccc(/N=N/c2ccc3nc4ccc(N(CC)CC)cc4[n+](-c4ccccc4)c3c2)cc1)C(=O)O
InChI	InChI=1S/C105H139N21O20S2/c1-9-122(10-2)77-42-46-83-91(64-77)126(76-28-15-12-16-29-76)90-63-73(39-45-82(90)115-83)120-119-72-37-40-75(41-38-72)121(8)53-25-36-95(128)109-49-21-20-30-85(102(135)136)118-100(133)84(31-23-50-112-103(106)107)117-101(134)89-32-24-55-125(89)98(131)68-113-99(132)86(62-74-67-108-71-114-74)116-97(130)70-146-69-96(129)111-52-27-57-144-59-61-145-60-58-143-56-26-51-110-94(127)35-19-14-22-54-124-88-48-44-79(148(140,141)142)66-81(88)105(6,7)93(124)34-18-13-17-33-92-104(4,5)80-65-78(147(137,138)139)43-47-87(80)123(92)11-3/h12-13,15-18,28-29,33-34,37-48,63-67,71,84-86,89H,9-11,14,19-27,30-32,35-36,49-62,68-70H2,1-8H3,(H13-2,106,107,108,109,110,111,112,113,114,116,117,118,127,128,129,130,132,133,134,135,136,137,138,139,140,141,142)/p+2/t84-,85-,86-,89?/m0/s1
InChIKey	FAIAMBZIDHFUPJ-YZKWLGBJSA-P
XLogP	9.33
TPSA	551.77 Å²
H-Bond Donors	14
H-Bond Acceptors	25
Rotatable Bonds	61
Heavy Atoms	148
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.54
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic 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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid (CID 59414165) is (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CCCCNC(=O)CCCN(C)c1ccc(/N=N/c2ccc3nc4ccc(N(CC)CC)cc4[n+](-c4ccccc4)c3c2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid?

The InChIKey is FAIAMBZIDHFUPJ-YZKWLGBJSA-P. The full InChI is InChI=1S/C105H139N21O20S2/c1-9-122(10-2)77-42-46-83-91(64-77)126(76-28-15-12-16-29-76)90-63-73(39-45-82(90)115-83)120-119-72-37-40-75(41-38-72)121(8)53-25-36-95(128)109-49-21-20-30-85(102(135)136)118-100(133)84(31-23-50-112-103(106)107)117-101(134)89-32-24-55-125(89)98(131)68-113-99(132)86(62-74-67-108-71-114-74)116-97(130)70-146-69-96(129)111-52-27-57-144-59-61-145-60-58-143-56-26-51-110-94(127)35-19-14-22-54-124-88-48-44-79(148(140,141)142)66-81(88)105(6,7)93(124)34-18-13-17-33-92-104(4,5)80-65-78(147(137,138)139)43-47-87(80)123(92)11-3/h12-13,15-18,28-29,33-34,37-48,63-67,71,84-86,89H,9-11,14,19-27,30-32,35-36,49-62,68-70H2,1-8H3,(H13-2,106,107,108,109,110,111,112,113,114,116,117,118,127,128,129,130,132,133,134,135,136,137,138,139,140,141,142)/p+2/t84-,85-,86-,89?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-5-carbamimidamido-2-[[1-[2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]hexanoic acid is sourced from PubChem (CID 59414165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).