(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid

C39H43N4O19P — CID 91531373

IUPAC(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H43N4O19P/c44-20-6-9-23-29(15-20)62-30-16-21(45)7-10-24(30)34(23)22-8-5-19(14-25(22)36(51)52)35(50)40-13-3-1-2-4-31(46)41-26(37(53)54)11-12-32(47)42-28(39(57)58)18-61-63(59,60)43-27(38(55)56)17-33(48)49/h5-10,14-16,26-28,34,44-45H,1-4,11-13,17-18H2,(H,40,50)(H,41,46)(H,42,47)(H,48,49)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,43,59,60)/t26-,27-,28-/m0/s1
InChIKeyDONOKNOKJYCTGE-KCHLEUMXSA-N
MW902.76 g/mol
LogP1.93
Rot. Bonds24

About (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid

(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid (PubChem CID 91531373) has the molecular formula C39H43N4O19P and a molecular weight of 902.76 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid
PubChem CID91531373
Molecular FormulaC39H43N4O19P
Molecular Weight902.76 g/mol
Exact Mass902.23
IUPAC Name(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H43N4O19P/c44-20-6-9-23-29(15-20)62-30-16-21(45)7-10-24(30)34(23)22-8-5-19(14-25(22)36(51)52)35(50)40-13-3-1-2-4-31(46)41-26(37(53)54)11-12-32(47)42-28(39(57)58)18-61-63(59,60)43-27(38(55)56)17-33(48)49/h5-10,14-16,26-28,34,44-45H,1-4,11-13,17-18H2,(H,40,50)(H,41,46)(H,42,47)(H,48,49)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,43,59,60)/t26-,27-,28-/m0/s1
InChIKeyDONOKNOKJYCTGE-KCHLEUMXSA-N
XLogP1.93
TPSA382.05 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.76
LogP ≤ 51.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[[2-carboxy-2-[[4-[[6-[[3-carboxy-4-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoyl]amino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 122431267
(2S)-2-[[[(2S)-2-carboxy-2-[[4-[[6-[[3-carboxy-4-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoyl]amino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 59257789
(2S)-2-[[[(2R)-2-[[4-[[6-[[4-(3,6-dihydroxy-9H-xanthen-9-yl)-3-(hydroxymethoxy)benzoyl]amino]hexanoylamino]methyl]benzoyl]amino]-2-hydroxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 123401094
2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
CID 177097736
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417
2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[7-oxo-5-[2-[2-[2-[2-[3-oxo-3-[[1-[3-oxo-3-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]propoxy]-3-[3-oxo-6-[2-(2-propoxyethoxy)ethoxy]hexoxy]-2-[[3-oxo-6-[2-(2-propoxyethoxy)ethoxy]hexoxy]methyl]propan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]octyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
CID 158042176
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719824
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 90447363
5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 90751476
(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 88954827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid (CID 91531373) is (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid is O=C(O)C[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid?
The InChIKey is DONOKNOKJYCTGE-KCHLEUMXSA-N. The full InChI is InChI=1S/C39H43N4O19P/c44-20-6-9-23-29(15-20)62-30-16-21(45)7-10-24(30)34(23)22-8-5-19(14-25(22)36(51)52)35(50)40-13-3-1-2-4-31(46)41-26(37(53)54)11-12-32(47)42-28(39(57)58)18-61-63(59,60)43-27(38(55)56)17-33(48)49/h5-10,14-16,26-28,34,44-45H,1-4,11-13,17-18H2,(H,40,50)(H,41,46)(H,42,47)(H,48,49)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,43,59,60)/t26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid?
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid has a molecular weight of 902.76 g/mol, XLogP of 1.93, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid is sourced from PubChem (CID 91531373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).