3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C38H37N3O8 — CID 6653760

IUPAC3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H](c4ccccc4OCCO)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C38H37N3O8/c1-22-11-13-24(14-12-22)39-41-35(46)29-21-28-25(15-16-27-32(28)36(47)40(34(27)45)18-17-31(43)44)33(26-9-5-6-10-30(26)49-20-19-42)38(29,37(41)48)23-7-3-2-4-8-23/h2-15,27-29,32-33,39,42H,16-21H2,1H3,(H,43,44)/t27-,28+,29-,32-,33+,38+/m0/s1
InChIKeyOXBIGULFDYKDGH-OJKBCEDNSA-N
MW663.73 g/mol
LogP3.83
Rot. Bonds10

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 6653760) has the molecular formula C38H37N3O8 and a molecular weight of 663.73 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
PubChem CID6653760
Molecular FormulaC38H37N3O8
Molecular Weight663.73 g/mol
Exact Mass663.26
IUPAC Name3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H](c4ccccc4OCCO)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C38H37N3O8/c1-22-11-13-24(14-12-22)39-41-35(46)29-21-28-25(15-16-27-32(28)36(47)40(34(27)45)18-17-31(43)44)33(26-9-5-6-10-30(26)49-20-19-42)38(29,37(41)48)23-7-3-2-4-8-23/h2-15,27-29,32-33,39,42H,16-21H2,1H3,(H,43,44)/t27-,28+,29-,32-,33+,38+/m0/s1
InChIKeyOXBIGULFDYKDGH-OJKBCEDNSA-N
XLogP3.83
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.73
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-(3-ethoxy-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 5166836
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6651328
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6653837
3-[6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4648937
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6650722
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6652848
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653750
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6651329
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6651406
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6653988
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6651784
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6651938

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 6653760) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H](c4ccccc4OCCO)[C@]3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The InChIKey is OXBIGULFDYKDGH-OJKBCEDNSA-N. The full InChI is InChI=1S/C38H37N3O8/c1-22-11-13-24(14-12-22)39-41-35(46)29-21-28-25(15-16-27-32(28)36(47)40(34(27)45)18-17-31(43)44)33(26-9-5-6-10-30(26)49-20-19-42)38(29,37(41)48)23-7-3-2-4-8-23/h2-15,27-29,32-33,39,42H,16-21H2,1H3,(H,43,44)/t27-,28+,29-,32-,33+,38+/m0/s1.
What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 663.73 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6653760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).