3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid

C25H43ClN4O24P2 — CID 138622437

IUPAC3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@H](COCC[C@@H](O)OC(=O)O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](O)OC(=O)O)NC(=O)CC(=O)Cl
InChIInChI=1S/C25H43ClN4O24P2/c26-17(31)9-18(32)29-15(11-47-5-1-21(36)53-24(39)40)13-51-55(43,44)49-7-3-27-23(38)28-4-8-50-56(45,46)52-14-16(30-19(33)10-20(34)35)12-48-6-2-22(37)54-25(41)42/h15-16,21-22,36-37H,1-14H2,(H,29,32)(H,30,33)(H,34,35)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,27,28,38)/t15-,16-,21+,22+/m1/s1
InChIKeyFYSOZWDGAMZWMS-DJDZNOHASA-N
MW881.02 g/mol
LogP-2.01
Rot. Bonds32

About 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid

3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 138622437) has the molecular formula C25H43ClN4O24P2 and a molecular weight of 881.02 g/mol. Its IUPAC name is 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid
PubChem CID138622437
Molecular FormulaC25H43ClN4O24P2
Molecular Weight881.02 g/mol
Exact Mass880.14
IUPAC Name3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@H](COCC[C@@H](O)OC(=O)O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](O)OC(=O)O)NC(=O)CC(=O)Cl
InChIInChI=1S/C25H43ClN4O24P2/c26-17(31)9-18(32)29-15(11-47-5-1-21(36)53-24(39)40)13-51-55(43,44)49-7-3-27-23(38)28-4-8-50-56(45,46)52-14-16(30-19(33)10-20(34)35)12-48-6-2-22(37)54-25(41)42/h15-16,21-22,36-37H,1-14H2,(H,29,32)(H,30,33)(H,34,35)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,27,28,38)/t15-,16-,21+,22+/m1/s1
InChIKeyFYSOZWDGAMZWMS-DJDZNOHASA-N
XLogP-2.01
TPSA417.20 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.02
LogP ≤ 5-2.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid (CID 138622437) is 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N[C@H](COCC[C@@H](O)OC(=O)O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](O)OC(=O)O)NC(=O)CC(=O)Cl.
What is the InChIKey of 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is FYSOZWDGAMZWMS-DJDZNOHASA-N. The full InChI is InChI=1S/C25H43ClN4O24P2/c26-17(31)9-18(32)29-15(11-47-5-1-21(36)53-24(39)40)13-51-55(43,44)49-7-3-27-23(38)28-4-8-50-56(45,46)52-14-16(30-19(33)10-20(34)35)12-48-6-2-22(37)54-25(41)42/h15-16,21-22,36-37H,1-14H2,(H,29,32)(H,30,33)(H,34,35)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,27,28,38)/t15-,16-,21+,22+/m1/s1.
What are the key properties of 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid?
3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 881.02 g/mol, XLogP of -2.01, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 138622437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).