3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C29H43N5O3 — CID 135138935

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCC1CN(Cc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)(C)C(=O)O)ccc2C)CC(=O)N(C)C1
InChIInChI=1S/C29H43N5O3/c1-8-20-14-32(6)25(35)17-34(15-20)16-22-13-21(10-9-18(22)2)26(29(4,5)28(36)37)23-11-12-24(33(7)31)27(30)19(23)3/h9-13,20,26H,8,14-17,30-31H2,1-7H3,(H,36,37)
InChIKeyPKYSBXWXMNKYGJ-UHFFFAOYSA-N
MW509.70 g/mol
LogP3.74
Rot. Bonds8

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 135138935) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID135138935
Molecular FormulaC29H43N5O3
Molecular Weight509.70 g/mol
Exact Mass509.34
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCC1CN(Cc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)(C)C(=O)O)ccc2C)CC(=O)N(C)C1
InChIInChI=1S/C29H43N5O3/c1-8-20-14-32(6)25(35)17-34(15-20)16-22-13-21(10-9-18(22)2)26(29(4,5)28(36)37)23-11-12-24(33(7)31)27(30)19(23)3/h9-13,20,26H,8,14-17,30-31H2,1-7H3,(H,36,37)
InChIKeyPKYSBXWXMNKYGJ-UHFFFAOYSA-N
XLogP3.74
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 135138935) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CCC1CN(Cc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)(C)C(=O)O)ccc2C)CC(=O)N(C)C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is PKYSBXWXMNKYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-8-20-14-32(6)25(35)17-34(15-20)16-22-13-21(10-9-18(22)2)26(29(4,5)28(36)37)23-11-12-24(33(7)31)27(30)19(23)3/h9-13,20,26H,8,14-17,30-31H2,1-7H3,(H,36,37).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 509.70 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-ethyl-4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).