3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid

C27H39N5O3 — CID 135138869

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C27H39N5O3/c1-17-8-9-19(14-20(17)15-32-13-7-12-30(5)23(33)16-32)24(27(3,4)26(34)35)21-10-11-22(31(6)29)25(28)18(21)2/h8-11,14,24H,7,12-13,15-16,28-29H2,1-6H3,(H,34,35)
InChIKeyKGEULSIBHDKJCY-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.10
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid (PubChem CID 135138869) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-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-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
PubChem CID135138869
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C27H39N5O3/c1-17-8-9-19(14-20(17)15-32-13-7-12-30(5)23(33)16-32)24(27(3,4)26(34)35)21-10-11-22(31(6)29)25(28)18(21)2/h8-11,14,24H,7,12-13,15-16,28-29H2,1-6H3,(H,34,35)
InChIKeyKGEULSIBHDKJCY-UHFFFAOYSA-N
XLogP3.10
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.10
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]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-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-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid (CID 135138869) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-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-[(4-methyl-3-oxo-1,4-diazepan-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-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCCN(C)C(=O)C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is KGEULSIBHDKJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-17-8-9-19(14-20(17)15-32-13-7-12-30(5)23(33)16-32)24(27(3,4)26(34)35)21-10-11-22(31(6)29)25(28)18(21)2/h8-11,14,24H,7,12-13,15-16,28-29H2,1-6H3,(H,34,35).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 481.64 g/mol, XLogP of 3.10, 7 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]-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 135138869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).