(2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide

C21H27N3O5 — CID 9449768

About (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide

(2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide (PubChem CID 9449768) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
• PubChem CID: 9449768
• Molecular Formula: C21H27N3O5
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
• SMILES: C[C@H](C(=O)NC1CCCC1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C21H27N3O5/c1-13(18(25)22-15-6-3-4-7-15)24-19(26)21(2,23-20(24)27)14-8-9-16-17(12-14)29-11-5-10-28-16/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,22,25)(H,23,27)/t13-,21+/m1/s1
• InChIKey: LORZMKCOHAYKDL-ASSNKEHSSA-N
• XLogP: 2.06
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide (CID 9449768) is (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide is C[C@H](C(=O)NC1CCCC1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O.

What is the InChIKey of (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide?

The InChIKey is LORZMKCOHAYKDL-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(18(25)22-15-6-3-4-7-15)24-19(26)21(2,23-20(24)27)14-8-9-16-17(12-14)29-11-5-10-28-16/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,22,25)(H,23,27)/t13-,21+/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide?

(2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide has a molecular weight of 401.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide is sourced from PubChem (CID 9449768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).