(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide

C55H100N4O17 — CID 164964089

About (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide

(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide (PubChem CID 164964089) has the molecular formula C55H100N4O17 and a molecular weight of 1089.42 g/mol. Its IUPAC name is (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide
• PubChem CID: 164964089
• Molecular Formula: C55H100N4O17
• Molecular Weight: 1089.42 g/mol
• Exact Mass: 1088.71
• IUPAC Name: (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide
• SMILES: CC(C)(C)NCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)C(C)(C)C.CC(C)(C)NCCCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O)C(=O)O
• InChI: InChI=1S/C30H52N2O10.C25H48N2O7/c1-29(2,3)25(35)20-42-18-17-41-16-8-10-22(33)12-13-24(28(39)40)32-26(36)14-11-21(27(37)38)19-23(34)9-7-15-31-30(4,5)6;1-24(2,3)22(29)19-33-17-16-32-14-12-26-23(30)20-34-18-15-31-13-8-10-21(28)9-7-11-27-25(4,5)6/h21,24,31H,7-20H2,1-6H3,(H,32,36)(H,37,38)(H,39,40);27H,7-20H2,1-6H3,(H,26,30)/t21-,24+;/m1./s1
• InChIKey: CFVARDVOVMWUAT-WKDBURHASA-N
• XLogP: 5.24
• TPSA: 297.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.42
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide?

The IUPAC name of (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide (CID 164964089) is (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide.

What is the SMILES notation for (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide?

The canonical SMILES for (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide is CC(C)(C)NCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)C(C)(C)C.CC(C)(C)NCCCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide?

The InChIKey is CFVARDVOVMWUAT-WKDBURHASA-N. The full InChI is InChI=1S/C30H52N2O10.C25H48N2O7/c1-29(2,3)25(35)20-42-18-17-41-16-8-10-22(33)12-13-24(28(39)40)32-26(36)14-11-21(27(37)38)19-23(34)9-7-15-31-30(4,5)6;1-24(2,3)22(29)19-33-17-16-32-14-12-26-23(30)20-34-18-15-31-13-8-10-21(28)9-7-11-27-25(4,5)6/h21,24,31H,7-20H2,1-6H3,(H,32,36)(H,37,38)(H,39,40);27H,7-20H2,1-6H3,(H,26,30)/t21-,24+;/m1./s1.

What are the key properties of (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide?

(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide has a molecular weight of 1089.42 g/mol, XLogP of 5.24, 45 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 164964089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).