methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride

C44H50ClN7O7 — CID 159855902

About methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride

methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride (PubChem CID 159855902) has the molecular formula C44H50ClN7O7 and a molecular weight of 824.38 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
• PubChem CID: 159855902
• Molecular Formula: C44H50ClN7O7
• Molecular Weight: 824.38 g/mol
• Exact Mass: 823.35
• IUPAC Name: methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
• SMILES: COC(=O)CC(NC(=O)CN)c1ccc(-c2ccccc2)cc1.COC(=O)CC(NC(=O)CNC(=O)CCCNc1ncccn1)c1ccc(-c2ccccc2)cc1.Cl
• InChI: InChI=1S/C26H29N5O4.C18H20N2O3.ClH/c1-35-25(34)17-22(21-12-10-20(11-13-21)19-7-3-2-4-8-19)31-24(33)18-30-23(32)9-5-14-27-26-28-15-6-16-29-26;1-23-18(22)11-16(20-17(21)12-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h2-4,6-8,10-13,15-16,22H,5,9,14,17-18H2,1H3,(H,30,32)(H,31,33)(H,27,28,29);2-10,16H,11-12,19H2,1H3,(H,20,21);1H
• InChIKey: NQNGVVTXOGVJIH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 203.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.38
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride?

The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride (CID 159855902) is methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride.

What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride?

The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride is COC(=O)CC(NC(=O)CN)c1ccc(-c2ccccc2)cc1.COC(=O)CC(NC(=O)CNC(=O)CCCNc1ncccn1)c1ccc(-c2ccccc2)cc1.Cl.

What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride?

The InChIKey is NQNGVVTXOGVJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4.C18H20N2O3.ClH/c1-35-25(34)17-22(21-12-10-20(11-13-21)19-7-3-2-4-8-19)31-24(33)18-30-23(32)9-5-14-27-26-28-15-6-16-29-26;1-23-18(22)11-16(20-17(21)12-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h2-4,6-8,10-13,15-16,22H,5,9,14,17-18H2,1H3,(H,30,32)(H,31,33)(H,27,28,29);2-10,16H,11-12,19H2,1H3,(H,20,21);1H.

What are the key properties of methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride?

methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride has a molecular weight of 824.38 g/mol, XLogP of 5.33, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 159855902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).