ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate

C37H51N5O7 — CID 176575588

About ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate

ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate (PubChem CID 176575588) has the molecular formula C37H51N5O7 and a molecular weight of 677.84 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate
• PubChem CID: 176575588
• Molecular Formula: C37H51N5O7
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.38
• IUPAC Name: ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate
• SMILES: CC.CCOC(=O)CNCCOCCNC(=O)c1ncc(-c2ccccc2)cc1NC(=O)CN(Cc1cccc(C)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H45N5O7.C2H6/c1-6-46-31(42)22-36-15-17-45-18-16-37-33(43)32-29(20-28(21-38-32)27-13-8-7-9-14-27)39-30(41)24-40(34(44)47-35(3,4)5)23-26-12-10-11-25(2)19-26;1-2/h7-14,19-21,36H,6,15-18,22-24H2,1-5H3,(H,37,43)(H,39,41);1-2H3
• InChIKey: JUWVPXQZNDKATG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate?

The IUPAC name of ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate (CID 176575588) is ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate.

What is the SMILES notation for ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate?

The canonical SMILES for ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate is CC.CCOC(=O)CNCCOCCNC(=O)c1ncc(-c2ccccc2)cc1NC(=O)CN(Cc1cccc(C)c1)C(=O)OC(C)(C)C.

What is the InChIKey of ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate?

The InChIKey is JUWVPXQZNDKATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O7.C2H6/c1-6-46-31(42)22-36-15-17-45-18-16-37-33(43)32-29(20-28(21-38-32)27-13-8-7-9-14-27)39-30(41)24-40(34(44)47-35(3,4)5)23-26-12-10-11-25(2)19-26;1-2/h7-14,19-21,36H,6,15-18,22-24H2,1-5H3,(H,37,43)(H,39,41);1-2H3.

What are the key properties of ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate?

ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate has a molecular weight of 677.84 g/mol, XLogP of 5.36, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate is sourced from PubChem (CID 176575588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).