methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

C29H46N4O7 — CID 18054367

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18054367) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18054367
• Molecular Formula: C29H46N4O7
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.34
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C29H46N4O7/c1-17(2)10-12-20(5)33(27(37)22(15-23(30)34)32-28(38)40-29(6,7)8)25(26(36)31-16-24(35)39-9)21-13-11-18(3)19(4)14-21/h11,13-14,17,20,22,25H,10,12,15-16H2,1-9H3,(H2,30,34)(H,31,36)(H,32,38)
• InChIKey: PIOVPNCEWSGAFG-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (CID 18054367) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is PIOVPNCEWSGAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-17(2)10-12-20(5)33(27(37)22(15-23(30)34)32-28(38)40-29(6,7)8)25(26(36)31-16-24(35)39-9)21-13-11-18(3)19(4)14-21/h11,13-14,17,20,22,25H,10,12,15-16H2,1-9H3,(H2,30,34)(H,31,36)(H,32,38).

What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 562.71 g/mol, XLogP of 3.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18054367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).