(2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid

C38H43NO9 — CID 162673817

IUPAC(2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCOc1ccc(OCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C38H43NO9/c1-2-3-4-5-6-7-8-9-12-23-47-30-20-21-31(34-33(30)35(42)27-13-10-11-14-28(27)36(34)43)48-24-25-15-17-26(18-16-25)37(44)39-29(38(45)46)19-22-32(40)41/h10-11,13-18,20-21,29H,2-9,12,19,22-24H2,1H3,(H,39,44)(H,40,41)(H,45,46)/t29-/m0/s1
InChIKeyCBDWGISNHNOERR-LJAQVGFWSA-N
MW657.76 g/mol
LogP7.00
Rot. Bonds20

About (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid (PubChem CID 162673817) has the molecular formula C38H43NO9 and a molecular weight of 657.76 g/mol. Its IUPAC name is (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid
PubChem CID162673817
Molecular FormulaC38H43NO9
Molecular Weight657.76 g/mol
Exact Mass657.29
IUPAC Name(2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCOc1ccc(OCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C38H43NO9/c1-2-3-4-5-6-7-8-9-12-23-47-30-20-21-31(34-33(30)35(42)27-13-10-11-14-28(27)36(34)43)48-24-25-15-17-26(18-16-25)37(44)39-29(38(45)46)19-22-32(40)41/h10-11,13-18,20-21,29H,2-9,12,19,22-24H2,1H3,(H,39,44)(H,40,41)(H,45,46)/t29-/m0/s1
InChIKeyCBDWGISNHNOERR-LJAQVGFWSA-N
XLogP7.00
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid (CID 162673817) is (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid is CCCCCCCCCCCOc1ccc(OCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is CBDWGISNHNOERR-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H43NO9/c1-2-3-4-5-6-7-8-9-12-23-47-30-20-21-31(34-33(30)35(42)27-13-10-11-14-28(27)36(34)43)48-24-25-15-17-26(18-16-25)37(44)39-29(38(45)46)19-22-32(40)41/h10-11,13-18,20-21,29H,2-9,12,19,22-24H2,1H3,(H,39,44)(H,40,41)(H,45,46)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 657.76 g/mol, XLogP of 7.00, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(9,10-dioxo-4-undecoxyanthracen-1-yl)oxymethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 162673817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).