N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

C18H35N3O4 — CID 170042358

About N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (PubChem CID 170042358) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 170042358
• Molecular Formula: C18H35N3O4
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.26
• IUPAC Name: N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)C([C@@H](CC=O)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C
• InChI: InChI=1S/C18H35N3O4/c1-8-13(4)17(14(25-7)9-10-22)21(6)15(23)11-20-18(24)16(19-5)12(2)3/h10,12-14,16-17,19H,8-9,11H2,1-7H3,(H,20,24)/t13-,14+,16?,17?/m0/s1
• InChIKey: UGXQCCMJCLTFOM-HOBHPSKFSA-N
• XLogP: 0.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (CID 170042358) is N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)C([C@@H](CC=O)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C.

What is the InChIKey of N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is UGXQCCMJCLTFOM-HOBHPSKFSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-8-13(4)17(14(25-7)9-10-22)21(6)15(23)11-20-18(24)16(19-5)12(2)3/h10,12-14,16-17,19H,8-9,11H2,1-7H3,(H,20,24)/t13-,14+,16?,17?/m0/s1.

What are the key properties of N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 357.50 g/mol, XLogP of 0.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 170042358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).