[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C34H40N5O7S2+ — CID 170901624

IUPAC[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCSSC(CN)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)NCC(=O)O
InChIInChI=1S/C34H39N5O7S2/c1-38(2)20-7-11-24-28(15-20)46-29-16-21(39(3)4)8-12-25(29)31(24)23-10-6-19(14-26(23)34(44)45)32(42)37-27(33(43)36-18-30(40)41)13-9-22(17-35)48-47-5/h6-8,10-12,14-16,22,27H,9,13,17-18,35H2,1-5H3,(H3-,36,37,40,41,42,43,44,45)/p+1/t22?,27-/m0/s1
InChIKeyBOGATWATCMOJRX-ZUILJJEPSA-O
MW694.86 g/mol
LogP3.42
Rot. Bonds14

About [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 170901624) has the molecular formula C34H40N5O7S2+ and a molecular weight of 694.86 g/mol. Its IUPAC name is [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID170901624
Molecular FormulaC34H40N5O7S2+
Molecular Weight694.86 g/mol
Exact Mass694.24
IUPAC Name[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCSSC(CN)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)NCC(=O)O
InChIInChI=1S/C34H39N5O7S2/c1-38(2)20-7-11-24-28(15-20)46-29-16-21(39(3)4)8-12-25(29)31(24)23-10-6-19(14-26(23)34(44)45)32(42)37-27(33(43)36-18-30(40)41)13-9-22(17-35)48-47-5/h6-8,10-12,14-16,22,27H,9,13,17-18,35H2,1-5H3,(H3-,36,37,40,41,42,43,44,45)/p+1/t22?,27-/m0/s1
InChIKeyBOGATWATCMOJRX-ZUILJJEPSA-O
XLogP3.42
TPSA178.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.86
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 71160947
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102587701
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 175971475
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 170901624) is [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CSSC(CN)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)NCC(=O)O.
What is the InChIKey of [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is BOGATWATCMOJRX-ZUILJJEPSA-O. The full InChI is InChI=1S/C34H39N5O7S2/c1-38(2)20-7-11-24-28(15-20)46-29-16-21(39(3)4)8-12-25(29)31(24)23-10-6-19(14-26(23)34(44)45)32(42)37-27(33(43)36-18-30(40)41)13-9-22(17-35)48-47-5/h6-8,10-12,14-16,22,27H,9,13,17-18,35H2,1-5H3,(H3-,36,37,40,41,42,43,44,45)/p+1/t22?,27-/m0/s1.
What are the key properties of [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 694.86 g/mol, XLogP of 3.42, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 170901624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).