2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane

C73H81N11O33S4 — CID 159661782

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane
SMILESC.C.[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCC(=O)NCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c4)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCC(=O)O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C43H46N8O19S2.C28H27N3O14S2.2CH4/c44-31-8-6-28-36(29-7-9-32(45)40(72(62,63)64)38(29)70-37(28)39(31)71(59,60)61)30-21-25(4-5-27(30)43(57)58)42(56)49-13-15-66-17-16-65-14-10-33(52)47-11-12-48-41(55)24-2-1-3-26(20-24)69-22-34(50-51-46)68-19-18-67-23-35(53)54;29-19-5-3-16-22(17-4-6-20(30)26(47(40,41)42)24(17)45-23(16)25(19)46(37,38)39)18-13-14(1-2-15(18)28(35)36)27(34)31-8-10-44-12-11-43-9-7-21(32)33;;/h1-9,20-21,34,44H,10-19,22-23,45H2,(H,47,52)(H,48,55)(H,49,56)(H,53,54)(H,57,58)(H,59,60,61)(H,62,63,64);1-6,13,29H,7-12,30H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38,39)(H,40,41,42);2*1H4/b44-31+;29-19+;;
InChIKeyMSXCSZALTMLCPZ-OEKQCKFASA-N
MW1768.76 g/mol
LogP5.26
Rot. Bonds42

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane (PubChem CID 159661782) has the molecular formula C73H81N11O33S4 and a molecular weight of 1768.76 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane
PubChem CID159661782
Molecular FormulaC73H81N11O33S4
Molecular Weight1768.76 g/mol
Exact Mass1767.39
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane
SMILESC.C.[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCC(=O)NCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c4)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCC(=O)O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C43H46N8O19S2.C28H27N3O14S2.2CH4/c44-31-8-6-28-36(29-7-9-32(45)40(72(62,63)64)38(29)70-37(28)39(31)71(59,60)61)30-21-25(4-5-27(30)43(57)58)42(56)49-13-15-66-17-16-65-14-10-33(52)47-11-12-48-41(55)24-2-1-3-26(20-24)69-22-34(50-51-46)68-19-18-67-23-35(53)54;29-19-5-3-16-22(17-4-6-20(30)26(47(40,41)42)24(17)45-23(16)25(19)46(37,38)39)18-13-14(1-2-15(18)28(35)36)27(34)31-8-10-44-12-11-43-9-7-21(32)33;;/h1-9,20-21,34,44H,10-19,22-23,45H2,(H,47,52)(H,48,55)(H,49,56)(H,53,54)(H,57,58)(H,59,60,61)(H,62,63,64);1-6,13,29H,7-12,30H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38,39)(H,40,41,42);2*1H4/b44-31+;29-19+;;
InChIKeyMSXCSZALTMLCPZ-OEKQCKFASA-N
XLogP5.26
TPSA722.47 Ų
H-Bond Donors16
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001768.76
LogP ≤ 55.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane
CID 176532497
CID 174035302
CID 174035302
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
CID 157253483
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
CID 118000444
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane (CID 159661782) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane is C.C.[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCC(=O)NCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c4)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCC(=O)O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane?
The InChIKey is MSXCSZALTMLCPZ-OEKQCKFASA-N. The full InChI is InChI=1S/C43H46N8O19S2.C28H27N3O14S2.2CH4/c44-31-8-6-28-36(29-7-9-32(45)40(72(62,63)64)38(29)70-37(28)39(31)71(59,60)61)30-21-25(4-5-27(30)43(57)58)42(56)49-13-15-66-17-16-65-14-10-33(52)47-11-12-48-41(55)24-2-1-3-26(20-24)69-22-34(50-51-46)68-19-18-67-23-35(53)54;29-19-5-3-16-22(17-4-6-20(30)26(47(40,41)42)24(17)45-23(16)25(19)46(37,38)39)18-13-14(1-2-15(18)28(35)36)27(34)31-8-10-44-12-11-43-9-7-21(32)33;;/h1-9,20-21,34,44H,10-19,22-23,45H2,(H,47,52)(H,48,55)(H,49,56)(H,53,54)(H,57,58)(H,59,60,61)(H,62,63,64);1-6,13,29H,7-12,30H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38,39)(H,40,41,42);2*1H4/b44-31+;29-19+;;.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane has a molecular weight of 1768.76 g/mol, XLogP of 5.26, 42 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane is sourced from PubChem (CID 159661782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).