3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide

C26H33N4O11P — CID 142374590

IUPAC3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide
SMILESCNC(=O)C(N1Cc2c(NCc3c(O)c(O)c(CN4CCOCC4)c(O)c3P)cccc2C1=O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C26H33N4O11P/c1-27-23(35)22(26(39,40)25(37,38)12-31)30-11-15-13(24(30)36)3-2-4-17(15)28-9-14-18(32)19(33)16(20(34)21(14)42)10-29-5-7-41-8-6-29/h2-4,12,22,28,32-34,37-40H,5-11,42H2,1H3,(H,27,35)
InChIKeyFRJDAEVPVLHCCT-UHFFFAOYSA-N
MW608.54 g/mol
LogP-2.62
Rot. Bonds10

About 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide

3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide (PubChem CID 142374590) has the molecular formula C26H33N4O11P and a molecular weight of 608.54 g/mol. Its IUPAC name is 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound Name3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide
PubChem CID142374590
Molecular FormulaC26H33N4O11P
Molecular Weight608.54 g/mol
Exact Mass608.19
IUPAC Name3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide
SMILESCNC(=O)C(N1Cc2c(NCc3c(O)c(O)c(CN4CCOCC4)c(O)c3P)cccc2C1=O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C26H33N4O11P/c1-27-23(35)22(26(39,40)25(37,38)12-31)30-11-15-13(24(30)36)3-2-4-17(15)28-9-14-18(32)19(33)16(20(34)21(14)42)10-29-5-7-41-8-6-29/h2-4,12,22,28,32-34,37-40H,5-11,42H2,1H3,(H,27,35)
InChIKeyFRJDAEVPVLHCCT-UHFFFAOYSA-N
XLogP-2.62
TPSA232.59 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 5-2.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide?
The IUPAC name of 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide (CID 142374590) is 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide is CNC(=O)C(N1Cc2c(NCc3c(O)c(O)c(CN4CCOCC4)c(O)c3P)cccc2C1=O)C(O)(O)C(O)(O)C=O.
What is the InChIKey of 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide?
The InChIKey is FRJDAEVPVLHCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N4O11P/c1-27-23(35)22(26(39,40)25(37,38)12-31)30-11-15-13(24(30)36)3-2-4-17(15)28-9-14-18(32)19(33)16(20(34)21(14)42)10-29-5-7-41-8-6-29/h2-4,12,22,28,32-34,37-40H,5-11,42H2,1H3,(H,27,35).
What are the key properties of 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide?
3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide has a molecular weight of 608.54 g/mol, XLogP of -2.62, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 142374590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).