tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C112H146N8Na4O27S6 — CID 160792504

About tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 160792504) has the molecular formula C112H146N8Na4O27S6 and a molecular weight of 2320.79 g/mol. Its IUPAC name is tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
• PubChem CID: 160792504
• Molecular Formula: C112H146N8Na4O27S6
• Molecular Weight: 2320.79 g/mol
• Exact Mass: 2318.82
• IUPAC Name: tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)/C1=[N+](\C)CCO)N2CCCCS(=O)(=O)[O-].Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C1OCCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N2CCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C56H74N4O13S3.C42H57N3O10S3.C14H19NO4.4Na/c1-39-22-26-47-44(36-39)55(5,6)49(59(47)30-13-15-34-74(63,64)65)28-23-41-20-17-21-42(51(41)72-33-32-58(9)52(61)46(37-40-18-11-10-12-19-40)57-53(62)73-54(2,3)4)24-29-50-56(7,8)45-38-43(76(69,70)71)25-27-48(45)60(50)31-14-16-35-75(66,67)68;1-30-14-18-36-34(28-30)41(2,3)38(44(36)22-7-9-26-56(47,48)49)20-15-31-12-11-13-32(40(31)43(6)24-25-46)16-21-39-42(4,5)35-29-33(58(53,54)55)17-19-37(35)45(39)23-8-10-27-57(50,51)52;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;;;;/h10-12,18-19,22-29,36,38,46H,13-17,20-21,30-35,37H2,1-9H3,(H3-,57,62,63,64,65,66,67,68,69,70,71);14-21,28-29,46H,7-13,22-27H2,1-6H3,(H2-,47,48,49,50,51,52,53,54,55);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);;;;/q;;;4*+1/p-4/t46-;;11-;;;;/m0.0..../s1
• InChIKey: WRYHHONDFXJNBO-FWHTXZJRSA-J
• XLogP: 3.69
• TPSA: 522.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2320.79
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

The IUPAC name of tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 160792504) is tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

What is the SMILES notation for tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

The canonical SMILES for tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)/C1=[N+](\C)CCO)N2CCCCS(=O)(=O)[O-].Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C1OCCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N2CCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

The InChIKey is WRYHHONDFXJNBO-FWHTXZJRSA-J. The full InChI is InChI=1S/C56H74N4O13S3.C42H57N3O10S3.C14H19NO4.4Na/c1-39-22-26-47-44(36-39)55(5,6)49(59(47)30-13-15-34-74(63,64)65)28-23-41-20-17-21-42(51(41)72-33-32-58(9)52(61)46(37-40-18-11-10-12-19-40)57-53(62)73-54(2,3)4)24-29-50-56(7,8)45-38-43(76(69,70)71)25-27-48(45)60(50)31-14-16-35-75(66,67)68;1-30-14-18-36-34(28-30)41(2,3)38(44(36)22-7-9-26-56(47,48)49)20-15-31-12-11-13-32(40(31)43(6)24-25-46)16-21-39-42(4,5)35-29-33(58(53,54)55)17-19-37(35)45(39)23-8-10-27-57(50,51)52;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;;;;/h10-12,18-19,22-29,36,38,46H,13-17,20-21,30-35,37H2,1-9H3,(H3-,57,62,63,64,65,66,67,68,69,70,71);14-21,28-29,46H,7-13,22-27H2,1-6H3,(H2-,47,48,49,50,51,52,53,54,55);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);;;;/q;;;4*+1/p-4/t46-;;11-;;;;/m0.0..../s1.

What are the key properties of tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 2320.79 g/mol, XLogP of 3.69, 41 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3,3-dimethyl-2-[2-[2-[2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethoxy]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;(2E)-2-[(2E)-2-[2-[2-hydroxyethyl(methyl)azaniumylidene]-3-[2-[3,3,5-trimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 160792504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).