3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid

C30H38ClN5O3 — CID 155178953

About 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid (PubChem CID 155178953) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
• PubChem CID: 155178953
• Molecular Formula: C30H38ClN5O3
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.27
• IUPAC Name: 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
• SMILES: CCN(N)c1ccc(C(c2ccc(C)c(CN3Cc4cccnc4OC(C)(C)C3)c2)C(C)C(=O)O)c(Cl)c1N
• InChI: InChI=1S/C30H38ClN5O3/c1-6-36(33)24-12-11-23(26(31)27(24)32)25(19(3)29(37)38)20-10-9-18(2)22(14-20)16-35-15-21-8-7-13-34-28(21)39-30(4,5)17-35/h7-14,19,25H,6,15-17,32-33H2,1-5H3,(H,37,38)
• InChIKey: IMNSPKOHRKSJEF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid (CID 155178953) is 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid is CCN(N)c1ccc(C(c2ccc(C)c(CN3Cc4cccnc4OC(C)(C)C3)c2)C(C)C(=O)O)c(Cl)c1N.

What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

The InChIKey is IMNSPKOHRKSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c1-6-36(33)24-12-11-23(26(31)27(24)32)25(19(3)29(37)38)20-10-9-18(2)22(14-20)16-35-15-21-8-7-13-34-28(21)39-30(4,5)17-35/h7-14,19,25H,6,15-17,32-33H2,1-5H3,(H,37,38).

What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid has a molecular weight of 552.12 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155178953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).