(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

C42H47N4O16P — CID 123401094

IUPAC(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
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@@H](O)NC(=O)c1ccc(CNC(=O)CCCCCNC(=O)c2ccc(C3c4ccc(O)cc4Oc4cc(O)ccc43)c(OCO)c2)cc1)C(=O)O
InChIInChI=1S/C42H47N4O16P/c47-23-60-33-18-26(9-12-29(33)39-30-13-10-27(48)19-34(30)62-35-20-28(49)11-14-31(35)39)40(54)43-17-3-1-2-4-36(50)44-21-24-5-7-25(8-6-24)41(55)45-37(51)22-61-63(58,59)46-32(42(56)57)15-16-38(52)53/h5-14,18-20,32,37,39,47-49,51H,1-4,15-17,21-23H2,(H,43,54)(H,44,50)(H,45,55)(H,52,53)(H,56,57)(H2,46,58,59)/t32-,37+/m0/s1
InChIKeyNXWPKNDNXGTBTL-NBWQQBAWSA-N
MW894.82 g/mol
LogP3.39
Rot. Bonds23

About (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

(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 (PubChem CID 123401094) has the molecular formula C42H47N4O16P and a molecular weight of 894.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123401094
Molecular FormulaC42H47N4O16P
Molecular Weight894.82 g/mol
Exact Mass894.27
IUPAC Name(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
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@@H](O)NC(=O)c1ccc(CNC(=O)CCCCCNC(=O)c2ccc(C3c4ccc(O)cc4Oc4cc(O)ccc43)c(OCO)c2)cc1)C(=O)O
InChIInChI=1S/C42H47N4O16P/c47-23-60-33-18-26(9-12-29(33)39-30-13-10-27(48)19-34(30)62-35-20-28(49)11-14-31(35)39)40(54)43-17-3-1-2-4-36(50)44-21-24-5-7-25(8-6-24)41(55)45-37(51)22-61-63(58,59)46-32(42(56)57)15-16-38(52)53/h5-14,18-20,32,37,39,47-49,51H,1-4,15-17,21-23H2,(H,43,54)(H,44,50)(H,45,55)(H,52,53)(H,56,57)(H2,46,58,59)/t32-,37+/m0/s1
InChIKeyNXWPKNDNXGTBTL-NBWQQBAWSA-N
XLogP3.39
TPSA319.84 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 53.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 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-[[[(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-[[[(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)-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-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 90447363
(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-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719824
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 88954827
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 91757942

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC[C@H](NP(=O)(O)OC[C@@H](O)NC(=O)c1ccc(CNC(=O)CCCCCNC(=O)c2ccc(C3c4ccc(O)cc4Oc4cc(O)ccc43)c(OCO)c2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is NXWPKNDNXGTBTL-NBWQQBAWSA-N. The full InChI is InChI=1S/C42H47N4O16P/c47-23-60-33-18-26(9-12-29(33)39-30-13-10-27(48)19-34(30)62-35-20-28(49)11-14-31(35)39)40(54)43-17-3-1-2-4-36(50)44-21-24-5-7-25(8-6-24)41(55)45-37(51)22-61-63(58,59)46-32(42(56)57)15-16-38(52)53/h5-14,18-20,32,37,39,47-49,51H,1-4,15-17,21-23H2,(H,43,54)(H,44,50)(H,45,55)(H,52,53)(H,56,57)(H2,46,58,59)/t32-,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 894.82 g/mol, XLogP of 3.39, 23 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123401094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).