6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid

C36H43N4O7S+ — CID 25184922

IUPAC6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid
SMILESC[N+]1=C(/C=C2\C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2NC(CS(=O)(=O)O)C(=O)NCCCCCC(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C36H42N4O7S/c1-35(2)24-13-8-10-15-26(24)38-29(35)19-22-32(39-27(21-48(45,46)47)34(44)37-18-12-6-7-17-31(41)42)23(33(22)43)20-30-36(3,4)25-14-9-11-16-28(25)40(30)5/h8-11,13-16,19-20,27H,6-7,12,17-18,21H2,1-5H3,(H4,37,39,41,42,43,44,45,46,47)/p+1
InChIKeyZGPXMFCZTIHKAB-UHFFFAOYSA-O
MW675.83 g/mol
LogP4.35
Rot. Bonds13

About 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid

6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid (PubChem CID 25184922) has the molecular formula C36H43N4O7S+ and a molecular weight of 675.83 g/mol. Its IUPAC name is 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid
PubChem CID25184922
Molecular FormulaC36H43N4O7S+
Molecular Weight675.83 g/mol
Exact Mass675.28
IUPAC Name6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid
SMILESC[N+]1=C(/C=C2\C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2NC(CS(=O)(=O)O)C(=O)NCCCCCC(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C36H42N4O7S/c1-35(2)24-13-8-10-15-26(24)38-29(35)19-22-32(39-27(21-48(45,46)47)34(44)37-18-12-6-7-17-31(41)42)23(33(22)43)20-30-36(3,4)25-14-9-11-16-28(25)40(30)5/h8-11,13-16,19-20,27H,6-7,12,17-18,21H2,1-5H3,(H4,37,39,41,42,43,44,45,46,47)/p+1
InChIKeyZGPXMFCZTIHKAB-UHFFFAOYSA-O
XLogP4.35
TPSA164.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.83
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid (CID 25184922) is 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid is C[N+]1=C(/C=C2\C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2NC(CS(=O)(=O)O)C(=O)NCCCCCC(=O)O)C(C)(C)c2ccccc21.
What is the InChIKey of 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid?
The InChIKey is ZGPXMFCZTIHKAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42N4O7S/c1-35(2)24-13-8-10-15-26(24)38-29(35)19-22-32(39-27(21-48(45,46)47)34(44)37-18-12-6-7-17-31(41)42)23(33(22)43)20-30-36(3,4)25-14-9-11-16-28(25)40(30)5/h8-11,13-16,19-20,27H,6-7,12,17-18,21H2,1-5H3,(H4,37,39,41,42,43,44,45,46,47)/p+1.
What are the key properties of 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid?
6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid has a molecular weight of 675.83 g/mol, XLogP of 4.35, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid is sourced from PubChem (CID 25184922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).