(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C26H33Cl2N3O4 — CID 100741022

About (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100741022) has the molecular formula C26H33Cl2N3O4 and a molecular weight of 522.47 g/mol. Its IUPAC name is (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100741022
• Molecular Formula: C26H33Cl2N3O4
• Molecular Weight: 522.47 g/mol
• Exact Mass: 521.18
• IUPAC Name: (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C26H33Cl2N3O4/c1-4-16(3)29-24(33)22(5-2)31(15-19-20(27)11-8-12-21(19)28)23(32)13-14-30-25(34)17-9-6-7-10-18(17)26(30)35/h6-8,11-12,16-18,22H,4-5,9-10,13-15H2,1-3H3,(H,29,33)/t16-,17-,18+,22+/m0/s1
• InChIKey: IXQROLZINDVARE-VDVULAQNSA-N
• XLogP: 4.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100741022) is (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

What is the InChIKey of (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is IXQROLZINDVARE-VDVULAQNSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4/c1-4-16(3)29-24(33)22(5-2)31(15-19-20(27)11-8-12-21(19)28)23(32)13-14-30-25(34)17-9-6-7-10-18(17)26(30)35/h6-8,11-12,16-18,22H,4-5,9-10,13-15H2,1-3H3,(H,29,33)/t16-,17-,18+,22+/m0/s1.

What are the key properties of (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 522.47 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100741022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).