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

C28H40FN4O14P — CID 73386645

IUPAC(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]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)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
InChIKeyIZLOSIXADNUSCM-ACRUOGEOSA-N
MW706.61 g/mol
LogP0.84
Rot. Bonds25

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

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 73386645) has the molecular formula C28H40FN4O14P and a molecular weight of 706.61 g/mol. Its IUPAC name is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID73386645
Molecular FormulaC28H40FN4O14P
Molecular Weight706.61 g/mol
Exact Mass706.23
IUPAC Name(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]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)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
InChIKeyIZLOSIXADNUSCM-ACRUOGEOSA-N
XLogP0.84
TPSA295.06 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.61
LogP ≤ 50.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Related Compounds

(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
N2-Benzoyl-L-glutamine
CID 10868697
(2S)-2-[[(1S)-1-carboxy-5-[2-[(4-fluorobenzoyl)amino]ethylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145994234
US10736974, Entry 17
CID 154619079
N-(4-Fluorobenzoyl)-L-Gamma-Glutamyl-5-{[(S)-{[(1s)-1,3-Dicarboxypropyl]amino}(Hydroxy)phosphoryl]oxy}-L-Norvaline
CID 86306042
tetrapotassium;(2S)-2-[[[(2S)-2-benzamido-2-carboxylatoethoxy]-oxidophosphoryl]amino]pentanedioate
CID 44437842
tetrapotassium;(2S)-2-[[[(2S)-2-[benzoyl(methyl)amino]-2-carboxylatoethoxy]-oxidophosphoryl]amino]pentanedioate
CID 44437850
tripotassium;(2S)-2-[[2-[benzoyl(methyl)amino]ethoxy-oxidophosphoryl]amino]pentanedioate
CID 44437853
tetrapotassium;(2S)-2-[[[(2R)-2-benzamido-2-carboxylatoethoxy]-oxidophosphoryl]amino]pentanedioate
CID 44437854
US10894807, ID P156
CID 71275721
US10736974, Entry 2
CID 154619041
US10736974, Entry 4
CID 154619069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 73386645) is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]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)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-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is IZLOSIXADNUSCM-ACRUOGEOSA-N. The full InChI is InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 706.61 g/mol, XLogP of 0.84, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 73386645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).