3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid

C31H43N5O3 — CID 155179091

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CC1CCCOCC1
InChIInChI=1S/C31H43N5O3/c1-20-8-9-23(18-24(20)19-36-14-13-34-27(36)17-22-7-6-15-39-16-12-22)28(31(3,4)30(37)38)25-10-11-26(35(5)33)29(32)21(25)2/h8-11,13-14,18,22,28H,6-7,12,15-17,19,32-33H2,1-5H3,(H,37,38)
InChIKeySJMUNHAIGNMZHC-UHFFFAOYSA-N
MW533.72 g/mol
LogP5.04
Rot. Bonds9

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 155179091) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID155179091
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CC1CCCOCC1
InChIInChI=1S/C31H43N5O3/c1-20-8-9-23(18-24(20)19-36-14-13-34-27(36)17-22-7-6-15-39-16-12-22)28(31(3,4)30(37)38)25-10-11-26(35(5)33)29(32)21(25)2/h8-11,13-14,18,22,28H,6-7,12,15-17,19,32-33H2,1-5H3,(H,37,38)
InChIKeySJMUNHAIGNMZHC-UHFFFAOYSA-N
XLogP5.04
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid (CID 155179091) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CC1CCCOCC1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is SJMUNHAIGNMZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-20-8-9-23(18-24(20)19-36-14-13-34-27(36)17-22-7-6-15-39-16-12-22)28(31(3,4)30(37)38)25-10-11-26(35(5)33)29(32)21(25)2/h8-11,13-14,18,22,28H,6-7,12,15-17,19,32-33H2,1-5H3,(H,37,38).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 533.72 g/mol, XLogP of 5.04, 9 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(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 155179091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).