ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate

C35H51N3O6 — CID 18217378

About ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18217378) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 g/mol. Its IUPAC name is ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18217378
• Molecular Formula: C35H51N3O6
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.38
• IUPAC Name: ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C35H51N3O6/c1-9-43-30(39)20-21-36-32(40)31(28-17-13-14-25(4)22-28)38(26(5)19-18-24(2)3)33(41)29(23-27-15-11-10-12-16-27)37-34(42)44-35(6,7)8/h10-17,22,24,26,29,31H,9,18-21,23H2,1-8H3,(H,36,40)(H,37,42)
• InChIKey: ZBSMGKWJNHYZFQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18217378) is ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is ZBSMGKWJNHYZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-9-43-30(39)20-21-36-32(40)31(28-17-13-14-25(4)22-28)38(26(5)19-18-24(2)3)33(41)29(23-27-15-11-10-12-16-27)37-34(42)44-35(6,7)8/h10-17,22,24,26,29,31H,9,18-21,23H2,1-8H3,(H,36,40)(H,37,42).

What are the key properties of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 609.81 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).