ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate

C31H51N3O6 — CID 18025641

About ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 18025641) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate
• PubChem CID: 18025641
• Molecular Formula: C31H51N3O6
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.38
• IUPAC Name: ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C
• InChI: InChI=1S/C31H51N3O6/c1-10-22(5)26(33-30(38)40-31(7,8)9)29(37)34(23(6)18-17-21(3)4)27(24-15-13-12-14-16-24)28(36)32-20-19-25(35)39-11-2/h12-16,21-23,26-27H,10-11,17-20H2,1-9H3,(H,32,36)(H,33,38)
• InChIKey: VWLRLSTXYCUZNZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.39
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-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate (CID 18025641) is ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C.

What is the InChIKey of ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate?

The InChIKey is VWLRLSTXYCUZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-10-22(5)26(33-30(38)40-31(7,8)9)29(37)34(23(6)18-17-21(3)4)27(24-15-13-12-14-16-24)28(36)32-20-19-25(35)39-11-2/h12-16,21-23,26-27H,10-11,17-20H2,1-9H3,(H,32,36)(H,33,38).

What are the key properties of ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate?

ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 561.76 g/mol, XLogP of 5.39, 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-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18025641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).