(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

C43H45N4O17P — CID 59257789

IUPAC(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
SMILESO=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(C(=O)NCCCCCC(=O)NCc2ccc(C(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C43H45N4O17P/c48-26-10-13-29-34(19-26)64-35-20-27(49)11-14-30(35)38(29)28-12-9-25(18-31(28)41(55)56)39(53)44-17-3-1-2-4-36(50)45-21-23-5-7-24(8-6-23)40(54)46-33(43(59)60)22-63-65(61,62)47-32(42(57)58)15-16-37(51)52/h5-14,18-20,29,32-33,38,49H,1-4,15-17,21-22H2,(H,44,53)(H,45,50)(H,46,54)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H2,47,61,62)/t29?,32-,33-,38?/m0/s1
InChIKeyHRKXCUWPWNQDCS-PHSASQJJSA-N
MW920.82 g/mol
LogP3.07
Rot. Bonds23

About (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

(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 (PubChem CID 59257789) has the molecular formula C43H45N4O17P and a molecular weight of 920.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59257789
Molecular FormulaC43H45N4O17P
Molecular Weight920.82 g/mol
Exact Mass920.25
IUPAC Name(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
SMILESO=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(C(=O)NCCCCCC(=O)NCc2ccc(C(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C43H45N4O17P/c48-26-10-13-29-34(19-26)64-35-20-27(49)11-14-30(35)38(29)28-12-9-25(18-31(28)41(55)56)39(53)44-17-3-1-2-4-36(50)45-21-23-5-7-24(8-6-23)40(54)46-33(43(59)60)22-63-65(61,62)47-32(42(57)58)15-16-37(51)52/h5-14,18-20,29,32-33,38,49H,1-4,15-17,21-22H2,(H,44,53)(H,45,50)(H,46,54)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H2,47,61,62)/t29?,32-,33-,38?/m0/s1
InChIKeyHRKXCUWPWNQDCS-PHSASQJJSA-N
XLogP3.07
TPSA341.59 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.82
LogP ≤ 53.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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-[[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 with MolForge

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Launch Full Analysis

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-[[(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
(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
4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
CID 158837873
(2S)-5-amino-2-[[[(2S)-2-carboxy-2-[[4-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]benzoyl]amino]ethoxy]-hydroxyphosphoryl]amino]-5-oxopentanoic acid
CID 89075247
(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
[9-[4-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium
CID 44520517
5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate
CID 44520516
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
CID 177097736
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(C(=O)NCCCCCC(=O)NCc2ccc(C(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)cc1C(=O)O.
What is the InChIKey of (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?
The InChIKey is HRKXCUWPWNQDCS-PHSASQJJSA-N. The full InChI is InChI=1S/C43H45N4O17P/c48-26-10-13-29-34(19-26)64-35-20-27(49)11-14-30(35)38(29)28-12-9-25(18-31(28)41(55)56)39(53)44-17-3-1-2-4-36(50)45-21-23-5-7-24(8-6-23)40(54)46-33(43(59)60)22-63-65(61,62)47-32(42(57)58)15-16-37(51)52/h5-14,18-20,29,32-33,38,49H,1-4,15-17,21-22H2,(H,44,53)(H,45,50)(H,46,54)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H2,47,61,62)/t29?,32-,33-,38?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 920.82 g/mol, XLogP of 3.07, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59257789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).