(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C34H51FN5O15P — CID 86295664

IUPAC(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C34H51FN5O15P/c35-23-13-11-22(12-14-23)31(46)37-20-6-1-3-9-27(41)36-19-5-2-4-10-28(42)39-25(33(49)50)15-17-29(43)38-24(32(47)48)8-7-21-55-56(53,54)40-26(34(51)52)16-18-30(44)45/h11-14,24-26H,1-10,15-21H2,(H,36,41)(H,37,46)(H,38,43)(H,39,42)(H,44,45)(H,47,48)(H,49,50)(H,51,52)(H2,40,53,54)/t24-,25-,26-/m0/s1
InChIKeyZXQLAPAPWZEYBU-GSDHBNRESA-N
MW819.77 g/mol
LogP1.52
Rot. Bonds31

About (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 86295664) has the molecular formula C34H51FN5O15P and a molecular weight of 819.77 g/mol. Its IUPAC name is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID86295664
Molecular FormulaC34H51FN5O15P
Molecular Weight819.77 g/mol
Exact Mass819.31
IUPAC Name(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C34H51FN5O15P/c35-23-13-11-22(12-14-23)31(46)37-20-6-1-3-9-27(41)36-19-5-2-4-10-28(42)39-25(33(49)50)15-17-29(43)38-24(32(47)48)8-7-21-55-56(53,54)40-26(34(51)52)16-18-30(44)45/h11-14,24-26H,1-10,15-21H2,(H,36,41)(H,37,46)(H,38,43)(H,39,42)(H,44,45)(H,47,48)(H,49,50)(H,51,52)(H2,40,53,54)/t24-,25-,26-/m0/s1
InChIKeyZXQLAPAPWZEYBU-GSDHBNRESA-N
XLogP1.52
TPSA324.16 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.77
LogP ≤ 51.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Related Compounds

(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-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719824
(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
CID 163775891
2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 168792982
2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138475725
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(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-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 91757942
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (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) is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is ZXQLAPAPWZEYBU-GSDHBNRESA-N. The full InChI is InChI=1S/C34H51FN5O15P/c35-23-13-11-22(12-14-23)31(46)37-20-6-1-3-9-27(41)36-19-5-2-4-10-28(42)39-25(33(49)50)15-17-29(43)38-24(32(47)48)8-7-21-55-56(53,54)40-26(34(51)52)16-18-30(44)45/h11-14,24-26H,1-10,15-21H2,(H,36,41)(H,37,46)(H,38,43)(H,39,42)(H,44,45)(H,47,48)(H,49,50)(H,51,52)(H2,40,53,54)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 819.77 g/mol, XLogP of 1.52, 31 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 86295664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).