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

C30H42N6O3 — CID 145208692

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CN1CCCOCC1
InChIInChI=1S/C30H42N6O3/c1-20-7-8-22(17-23(20)18-36-13-11-33-26(36)19-35-12-6-15-39-16-14-35)27(30(3,4)29(37)38)24-9-10-25(34(5)32)28(31)21(24)2/h7-11,13,17,27H,6,12,14-16,18-19,31-32H2,1-5H3,(H,37,38)
InChIKeyMXOJVOURUUWOJY-UHFFFAOYSA-N
MW534.71 g/mol
LogP3.91
Rot. Bonds9

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-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-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 145208692) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-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-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID145208692
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CN1CCCOCC1
InChIInChI=1S/C30H42N6O3/c1-20-7-8-22(17-23(20)18-36-13-11-33-26(36)19-35-12-6-15-39-16-14-35)27(30(3,4)29(37)38)24-9-10-25(34(5)32)28(31)21(24)2/h7-11,13,17,27H,6,12,14-16,18-19,31-32H2,1-5H3,(H,37,38)
InChIKeyMXOJVOURUUWOJY-UHFFFAOYSA-N
XLogP3.91
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1,4-oxazepan-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-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid (CID 145208692) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-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-(1,4-oxazepan-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-(1,4-oxazepan-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)cc1Cn1ccnc1CN1CCCOCC1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is MXOJVOURUUWOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-20-7-8-22(17-23(20)18-36-13-11-33-26(36)19-35-12-6-15-39-16-14-35)27(30(3,4)29(37)38)24-9-10-25(34(5)32)28(31)21(24)2/h7-11,13,17,27H,6,12,14-16,18-19,31-32H2,1-5H3,(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-(1,4-oxazepan-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-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 534.71 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 145208692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).