N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide

C28H35N3O7S — CID 69474662

About N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide

N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 69474662) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
• PubChem CID: 69474662
• Molecular Formula: C28H35N3O7S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
• SMILES: CC[C@H](NC(=O)C(CC(=O)N1CCOCC1)C(c1ccccc1)S(C)(=O)=O)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H35N3O7S/c1-3-23(25(33)28(35)29-19-20-10-6-4-7-11-20)30-27(34)22(18-24(32)31-14-16-38-17-15-31)26(39(2,36)37)21-12-8-5-9-13-21/h4-13,22-23,26H,3,14-19H2,1-2H3,(H,29,35)(H,30,34)/t22?,23-,26?/m0/s1
• InChIKey: LOEWREUYCKRUIR-SBRHDKPSSA-N
• XLogP: 1.42
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?

The IUPAC name of N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide (CID 69474662) is N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide.

What is the SMILES notation for N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?

The canonical SMILES for N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide is CC[C@H](NC(=O)C(CC(=O)N1CCOCC1)C(c1ccccc1)S(C)(=O)=O)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?

The InChIKey is LOEWREUYCKRUIR-SBRHDKPSSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-3-23(25(33)28(35)29-19-20-10-6-4-7-11-20)30-27(34)22(18-24(32)31-14-16-38-17-15-31)26(39(2,36)37)21-12-8-5-9-13-21/h4-13,22-23,26H,3,14-19H2,1-2H3,(H,29,35)(H,30,34)/t22?,23-,26?/m0/s1.

What are the key properties of N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?

N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 557.67 g/mol, XLogP of 1.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 69474662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).