(2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid

C115H162ClFN41O19S3+ — CID 122184605

About (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid

(2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid (PubChem CID 122184605) has the molecular formula C115H162ClFN41O19S3+ and a molecular weight of 2573.48 g/mol. Its IUPAC name is (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 122184605
• Molecular Formula: C115H162ClFN41O19S3+
• Molecular Weight: 2573.48 g/mol
• Exact Mass: 2571.18
• IUPAC Name: (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)[C@@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)CCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)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](CCCCNC(=O)CCCC1(C)/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CC)c2ccc(S(=O)(=O)O)cc21)C(N)=O
• InChI: InChI=1S/C115H161ClFN41O19S3/c1-6-157-87-44-42-73(179(171,172)173)64-75(87)113(3,4)90(157)30-12-31-91-114(5,76-65-74(180(174,175)176)43-45-88(76)158(91)7-2)49-13-33-93(159)133-52-9-8-22-78(96(118)161)144-97(162)79(23-14-53-135-106(119)120)145-98(163)80(24-15-54-136-107(121)122)146-99(164)81(25-16-55-137-108(123)124)147-100(165)82(26-17-56-138-109(125)126)148-101(166)83(27-18-57-139-110(127)128)149-102(167)84(28-19-58-140-111(129)130)150-104(169)86(63-68-36-40-70(41-37-68)154-156-132)151-103(168)85(62-67-34-38-69(39-35-67)153-155-131)143-94(160)48-59-134-105(170)115(66-71-20-10-32-92(142-71)152-112-141-60-61-178-112)50-46-72(47-51-115)177-89-29-11-21-77(116)95(89)117/h10-12,20-21,29-32,34-45,60-61,64-65,72,78-86H,6-9,13-19,22-28,33,46-59,62-63,66H2,1-5H3,(H39-,118,119,120,121,122,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176)/p+1/t72?,78-,79+,80+,81+,82+,83+,84+,85-,86-,114?,115?/m1/s1
• InChIKey: PUPTXCZKZNDECK-HWFRCJAWSA-O
• XLogP: 5.21
• TPSA: 994.14 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 30
• Rotatable Bonds: 73
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2573.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?

The IUPAC name of (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid (CID 122184605) is (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?

The canonical SMILES for (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)[C@@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)CCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)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](CCCCNC(=O)CCCC1(C)/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CC)c2ccc(S(=O)(=O)O)cc21)C(N)=O.

What is the InChIKey of (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?

The InChIKey is PUPTXCZKZNDECK-HWFRCJAWSA-O. The full InChI is InChI=1S/C115H161ClFN41O19S3/c1-6-157-87-44-42-73(179(171,172)173)64-75(87)113(3,4)90(157)30-12-31-91-114(5,76-65-74(180(174,175)176)43-45-88(76)158(91)7-2)49-13-33-93(159)133-52-9-8-22-78(96(118)161)144-97(162)79(23-14-53-135-106(119)120)145-98(163)80(24-15-54-136-107(121)122)146-99(164)81(25-16-55-137-108(123)124)147-100(165)82(26-17-56-138-109(125)126)148-101(166)83(27-18-57-139-110(127)128)149-102(167)84(28-19-58-140-111(129)130)150-104(169)86(63-68-36-40-70(41-37-68)154-156-132)151-103(168)85(62-67-34-38-69(39-35-67)153-155-131)143-94(160)48-59-134-105(170)115(66-71-20-10-32-92(142-71)152-112-141-60-61-178-112)50-46-72(47-51-115)177-89-29-11-21-77(116)95(89)117/h10-12,20-21,29-32,34-45,60-61,64-65,72,78-86H,6-9,13-19,22-28,33,46-59,62-63,66H2,1-5H3,(H39-,118,119,120,121,122,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176)/p+1/t72?,78-,79+,80+,81+,82+,83+,84+,85-,86-,114?,115?/m1/s1.

What are the key properties of (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?

(2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 2573.48 g/mol, XLogP of 5.21, 73 rotatable bonds, 33 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-azidophenyl)-2-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 122184605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).