ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate

C29H46N4O8 — CID 18054156

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18054156) has the molecular formula C29H46N4O8 and a molecular weight of 578.71 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• PubChem CID: 18054156
• Molecular Formula: C29H46N4O8
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.33
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C29H46N4O8/c1-8-40-24(36)15-16-31-26(37)25(20-11-9-10-12-22(20)34)33(19(4)14-13-18(2)3)27(38)21(17-23(30)35)32-28(39)41-29(5,6)7/h9-12,18-19,21,25,34H,8,13-17H2,1-7H3,(H2,30,35)(H,31,37)(H,32,39)
• InChIKey: RKFLOYLWKJMZBO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (CID 18054156) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The InChIKey is RKFLOYLWKJMZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O8/c1-8-40-24(36)15-16-31-26(37)25(20-11-9-10-12-22(20)34)33(19(4)14-13-18(2)3)27(38)21(17-23(30)35)32-28(39)41-29(5,6)7/h9-12,18-19,21,25,34H,8,13-17H2,1-7H3,(H2,30,35)(H,31,37)(H,32,39).

What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 578.71 g/mol, XLogP of 2.92, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).