5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C50H68N8O19S2 — CID 122577572

IUPAC5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCC1O[C@@H](O[C@@H]2C(N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CSCCNC(=O)CCSCC(=O)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)C2O)C(N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C50H68N8O19S2/c51-15-30-39(64)41(66)36(55)48(72-30)75-44-27(54)14-26(53)38(63)46(44)77-50-43(68)45(76-49-37(56)42(67)40(65)31(16-52)73-49)32(74-50)17-79-10-8-57-33(61)7-9-78-18-34(62)58-19-1-4-22(25(11-19)47(69)70)35-23-5-2-20(59)12-28(23)71-29-13-21(60)3-6-24(29)35/h1-6,11-13,26-27,30-32,36-46,48-50,59,63-68H,7-10,14-18,51-56H2,(H,57,61)(H,58,62)(H,69,70)/t26-,27?,30?,31+,32-,36?,37?,38?,39-,40-,41-,42?,43?,44-,45+,46-,48+,49-,50+/m1/s1
InChIKeyCUWURNQPGKQXAI-VHMNJFSMSA-N
MW1149.26 g/mol
LogP-3.99
Rot. Bonds21

About 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 122577572) has the molecular formula C50H68N8O19S2 and a molecular weight of 1149.26 g/mol. Its IUPAC name is 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID122577572
Molecular FormulaC50H68N8O19S2
Molecular Weight1149.26 g/mol
Exact Mass1148.40
IUPAC Name5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCC1O[C@@H](O[C@@H]2C(N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CSCCNC(=O)CCSCC(=O)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)C2O)C(N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C50H68N8O19S2/c51-15-30-39(64)41(66)36(55)48(72-30)75-44-27(54)14-26(53)38(63)46(44)77-50-43(68)45(76-49-37(56)42(67)40(65)31(16-52)73-49)32(74-50)17-79-10-8-57-33(61)7-9-78-18-34(62)58-19-1-4-22(25(11-19)47(69)70)35-23-5-2-20(59)12-28(23)71-29-13-21(60)3-6-24(29)35/h1-6,11-13,26-27,30-32,36-46,48-50,59,63-68H,7-10,14-18,51-56H2,(H,57,61)(H,58,62)(H,69,70)/t26-,27?,30?,31+,32-,36?,37?,38?,39-,40-,41-,42?,43?,44-,45+,46-,48+,49-,50+/m1/s1
InChIKeyCUWURNQPGKQXAI-VHMNJFSMSA-N
XLogP-3.99
TPSA478.82 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.26
LogP ≤ 5-3.99
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
CID 11981649
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid
CID 88533059
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 176869487
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89328492
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102460750

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 122577572) is 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCC1O[C@@H](O[C@@H]2C(N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CSCCNC(=O)CCSCC(=O)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)C2O)C(N)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is CUWURNQPGKQXAI-VHMNJFSMSA-N. The full InChI is InChI=1S/C50H68N8O19S2/c51-15-30-39(64)41(66)36(55)48(72-30)75-44-27(54)14-26(53)38(63)46(44)77-50-43(68)45(76-49-37(56)42(67)40(65)31(16-52)73-49)32(74-50)17-79-10-8-57-33(61)7-9-78-18-34(62)58-19-1-4-22(25(11-19)47(69)70)35-23-5-2-20(59)12-28(23)71-29-13-21(60)3-6-24(29)35/h1-6,11-13,26-27,30-32,36-46,48-50,59,63-68H,7-10,14-18,51-56H2,(H,57,61)(H,58,62)(H,69,70)/t26-,27?,30?,31+,32-,36?,37?,38?,39-,40-,41-,42?,43?,44-,45+,46-,48+,49-,50+/m1/s1.
What are the key properties of 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1149.26 g/mol, XLogP of -3.99, 21 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[2-[[(2S,3R,5R)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 122577572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).