(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid

C26H33N3O7 — CID 134603813

IUPAC(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@]1(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C26H33N3O7/c1-25(2,3)36-24(34)28-15-18(27-35-16-17-9-5-4-6-10-17)13-14-26(28,23(32)33)29-21(30)19-11-7-8-12-20(19)22(29)31/h4-10,18-20,27H,11-16H2,1-3H3,(H,32,33)/t18-,19?,20?,26-/m1/s1
InChIKeyYYFDYAWEXPIFRI-GWWOZFTFSA-N
MW499.56 g/mol
LogP2.84
Rot. Bonds6

About (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid

(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid (PubChem CID 134603813) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
PubChem CID134603813
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@]1(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C26H33N3O7/c1-25(2,3)36-24(34)28-15-18(27-35-16-17-9-5-4-6-10-17)13-14-26(28,23(32)33)29-21(30)19-11-7-8-12-20(19)22(29)31/h4-10,18-20,27H,11-16H2,1-3H3,(H,32,33)/t18-,19?,20?,26-/m1/s1
InChIKeyYYFDYAWEXPIFRI-GWWOZFTFSA-N
XLogP2.84
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid 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 (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid (CID 134603813) is (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@]1(C(=O)O)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The InChIKey is YYFDYAWEXPIFRI-GWWOZFTFSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-25(2,3)36-24(34)28-15-18(27-35-16-17-9-5-4-6-10-17)13-14-26(28,23(32)33)29-21(30)19-11-7-8-12-20(19)22(29)31/h4-10,18-20,27H,11-16H2,1-3H3,(H,32,33)/t18-,19?,20?,26-/m1/s1.
What are the key properties of (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid has a molecular weight of 499.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid is sourced from PubChem (CID 134603813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).