N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide

C25H47N3O8 — CID 144656165

About N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide

N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide (PubChem CID 144656165) has the molecular formula C25H47N3O8 and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
• PubChem CID: 144656165
• Molecular Formula: C25H47N3O8
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.34
• IUPAC Name: N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
• SMILES: CCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
• InChI: InChI=1S/C25H47N3O8/c1-5-10-33-12-14-35-16-17-36-15-13-34-11-8-23(31)28-24(19(2)3)22(30)18-21(20(4)29)7-6-9-27-25(26)32/h19,21,24H,5-18H2,1-4H3,(H,28,31)(H3,26,27,32)/t21-,24+/m1/s1
• InChIKey: RGTKYGZODGZRNP-QPPBQGQZSA-N
• XLogP: 1.61
• TPSA: 155.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?

The IUPAC name of N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide (CID 144656165) is N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide is CCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.

What is the InChIKey of N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?

The InChIKey is RGTKYGZODGZRNP-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H47N3O8/c1-5-10-33-12-14-35-16-17-36-15-13-34-11-8-23(31)28-24(19(2)3)22(30)18-21(20(4)29)7-6-9-27-25(26)32/h19,21,24H,5-18H2,1-4H3,(H,28,31)(H3,26,27,32)/t21-,24+/m1/s1.

What are the key properties of N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide?

N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide has a molecular weight of 517.66 g/mol, XLogP of 1.61, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 144656165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).