(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C53H69N4O27P — CID 57401271

IUPAC(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C53H69N4O27P/c58-34-2-5-37-43(30-34)84-44-31-35(59)3-6-38(44)48(37)36-4-1-33(29-39(36)50(65)66)49(64)54-12-14-76-16-18-78-20-22-80-24-26-82-28-27-81-25-23-79-21-19-77-17-15-75-13-11-46(61)55-40(51(67)68)7-9-45(60)56-42(53(71)72)32-83-85(73,74)57-41(52(69)70)8-10-47(62)63/h1-6,29-31,40-42,58H,7-28,32H2,(H,54,64)(H,55,61)(H,56,60)(H,62,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,57,73,74)/t40-,41-,42-/m0/s1
InChIKeyRCHSVKHUPQVLAX-BJKOEGOMSA-N
MW1225.11 g/mol
LogP1.16
Rot. Bonds46

About (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 57401271) has the molecular formula C53H69N4O27P and a molecular weight of 1225.11 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID57401271
Molecular FormulaC53H69N4O27P
Molecular Weight1225.11 g/mol
Exact Mass1224.39
IUPAC Name(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C53H69N4O27P/c58-34-2-5-37-43(30-34)84-44-31-35(59)3-6-38(44)48(37)36-4-1-33(29-39(36)50(65)66)49(64)54-12-14-76-16-18-78-20-22-80-24-26-82-28-27-81-25-23-79-21-19-77-17-15-75-13-11-46(61)55-40(51(67)68)7-9-45(60)56-42(53(71)72)32-83-85(73,74)57-41(52(69)70)8-10-47(62)63/h1-6,29-31,40-42,58H,7-28,32H2,(H,54,64)(H,55,61)(H,56,60)(H,62,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,57,73,74)/t40-,41-,42-/m0/s1
InChIKeyRCHSVKHUPQVLAX-BJKOEGOMSA-N
XLogP1.16
TPSA456.64 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds46
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.11
LogP ≤ 51.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 57401271) is (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is RCHSVKHUPQVLAX-BJKOEGOMSA-N. The full InChI is InChI=1S/C53H69N4O27P/c58-34-2-5-37-43(30-34)84-44-31-35(59)3-6-38(44)48(37)36-4-1-33(29-39(36)50(65)66)49(64)54-12-14-76-16-18-78-20-22-80-24-26-82-28-27-81-25-23-79-21-19-77-17-15-75-13-11-46(61)55-40(51(67)68)7-9-45(60)56-42(53(71)72)32-83-85(73,74)57-41(52(69)70)8-10-47(62)63/h1-6,29-31,40-42,58H,7-28,32H2,(H,54,64)(H,55,61)(H,56,60)(H,62,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,57,73,74)/t40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 1225.11 g/mol, XLogP of 1.16, 46 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 57401271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).