(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide

C29H57N3O7 — CID 146394059

About (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide

(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide (PubChem CID 146394059) has the molecular formula C29H57N3O7 and a molecular weight of 559.79 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
• PubChem CID: 146394059
• Molecular Formula: C29H57N3O7
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.42
• IUPAC Name: (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
• SMILES: COCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(C)(C)C)C(C)C)C(=O)C(C)(C)C
• InChI: InChI=1S/C29H57N3O7/c1-22(2)25(32-29(6,7)8)27(35)31-23(26(34)28(3,4)5)12-10-11-14-30-24(33)13-15-37-18-19-39-21-20-38-17-16-36-9/h22-23,25,32H,10-21H2,1-9H3,(H,30,33)(H,31,35)/t23-,25-/m0/s1
• InChIKey: QGSYUVXZFPLYQZ-ZCYQVOJMSA-N
• XLogP: 2.87
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	2.87
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 (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide (CID 146394059) is (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide is COCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(C)(C)C)C(C)C)C(=O)C(C)(C)C.

What is the InChIKey of (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide?

The InChIKey is QGSYUVXZFPLYQZ-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H57N3O7/c1-22(2)25(32-29(6,7)8)27(35)31-23(26(34)28(3,4)5)12-10-11-14-30-24(33)13-15-37-18-19-39-21-20-38-17-16-36-9/h22-23,25,32H,10-21H2,1-9H3,(H,30,33)(H,31,35)/t23-,25-/m0/s1.

What are the key properties of (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide?

(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide has a molecular weight of 559.79 g/mol, XLogP of 2.87, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide is sourced from PubChem (CID 146394059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).