2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride

C90H118Cl2N24O22S2 — CID 161476338

About 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride

2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride (PubChem CID 161476338) has the molecular formula C90H118Cl2N24O22S2 and a molecular weight of 2023.12 g/mol. Its IUPAC name is 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride.

Molecular Properties

• Compound Name: 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride
• PubChem CID: 161476338
• Molecular Formula: C90H118Cl2N24O22S2
• Molecular Weight: 2023.12 g/mol
• Exact Mass: 2020.77
• IUPAC Name: 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@@H](CC(=O)NCCNCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCN=[N+]=[N-].CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCNCC[NH3+])C(=O)NCCOCCN=[N+]=[N-].O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21.[Cl-].[Cl-]
• InChI: InChI=1S/C49H66N14O12S.C21H11NO5S.C20H39N9O5.2ClH/c1-28(2)22-37(59-29(3)64)45(70)62-39(27-43(68)54-15-12-52-11-10-50)46(71)61-38(44(69)56-18-20-73-21-19-58-63-51)26-42(67)55-16-13-53-14-17-57-48(76)60-30-4-7-34-33(23-30)47(72)75-49(34)35-8-5-31(65)24-40(35)74-41-25-32(66)6-9-36(41)49;23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21;1-14(2)12-16(27-15(3)30)20(33)28-17(13-18(31)24-7-6-23-5-4-21)19(32)25-8-10-34-11-9-26-29-22;;/h4-9,23-25,28,37-39,52-53,65-66H,10-22,26-27,50H2,1-3H3,(H,54,68)(H,55,67)(H,56,69)(H,59,64)(H,61,71)(H,62,70)(H2,57,60,76);1-9,23-24H;14,16-17,23H,4-13,21H2,1-3H3,(H,24,31)(H,25,32)(H,27,30)(H,28,33);2*1H/t37-,38-,39+;;16-,17+;;/m0.1../s1
• InChIKey: ITFNUEROACMHPW-HEZWEPLZSA-N
• XLogP: -4.44
• TPSA: 686.75 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.12
LogP ≤ 5	-4.44
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride?

The IUPAC name of 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride (CID 161476338) is 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride.

What is the SMILES notation for 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride?

The canonical SMILES for 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@@H](CC(=O)NCCNCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCN=[N+]=[N-].CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCNCC[NH3+])C(=O)NCCOCCN=[N+]=[N-].O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride?

The InChIKey is ITFNUEROACMHPW-HEZWEPLZSA-N. The full InChI is InChI=1S/C49H66N14O12S.C21H11NO5S.C20H39N9O5.2ClH/c1-28(2)22-37(59-29(3)64)45(70)62-39(27-43(68)54-15-12-52-11-10-50)46(71)61-38(44(69)56-18-20-73-21-19-58-63-51)26-42(67)55-16-13-53-14-17-57-48(76)60-30-4-7-34-33(23-30)47(72)75-49(34)35-8-5-31(65)24-40(35)74-41-25-32(66)6-9-36(41)49;23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21;1-14(2)12-16(27-15(3)30)20(33)28-17(13-18(31)24-7-6-23-5-4-21)19(32)25-8-10-34-11-9-26-29-22;;/h4-9,23-25,28,37-39,52-53,65-66H,10-22,26-27,50H2,1-3H3,(H,54,68)(H,55,67)(H,56,69)(H,59,64)(H,61,71)(H,62,70)(H2,57,60,76);1-9,23-24H;14,16-17,23H,4-13,21H2,1-3H3,(H,24,31)(H,25,32)(H,27,30)(H,28,33);2*1H/t37-,38-,39+;;16-,17+;;/m0.1../s1.

What are the key properties of 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride?

2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride has a molecular weight of 2023.12 g/mol, XLogP of -4.44, 50 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3R)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;2-[2-[[(3S)-3-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one;dichloride is sourced from PubChem (CID 161476338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).