N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C26H29Cl2N3O4 — CID 100589345

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 100589345) has the molecular formula C26H29Cl2N3O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• PubChem CID: 100589345
• Molecular Formula: C26H29Cl2N3O4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H29Cl2N3O4/c1-4-16(2)29-24(33)17(3)31(15-18-11-12-21(27)22(28)14-18)23(32)10-7-13-30-25(34)19-8-5-6-9-20(19)26(30)35/h5-6,8-9,11-12,14,16-17H,4,7,10,13,15H2,1-3H3,(H,29,33)/t16-,17+/m1/s1
• InChIKey: CNLQIKJBIPFNPR-SJORKVTESA-N
• XLogP: 4.70
• 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	518.44
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 100589345) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The InChIKey is CNLQIKJBIPFNPR-SJORKVTESA-N. The full InChI is InChI=1S/C26H29Cl2N3O4/c1-4-16(2)29-24(33)17(3)31(15-18-11-12-21(27)22(28)14-18)23(32)10-7-13-30-25(34)19-8-5-6-9-20(19)26(30)35/h5-6,8-9,11-12,14,16-17H,4,7,10,13,15H2,1-3H3,(H,29,33)/t16-,17+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 518.44 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 100589345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).