3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid

C30H34N4O3 — CID 135275650

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc3c(c2)C2CCC(C3)N2C(=O)c2ccccc2)c(C)c1N
InChIInChI=1S/C30H34N4O3/c1-3-33(32)27-14-12-23(18(2)29(27)31)24(17-28(35)36)21-10-9-20-15-22-11-13-26(25(20)16-21)34(22)30(37)19-7-5-4-6-8-19/h4-10,12,14,16,22,24,26H,3,11,13,15,17,31-32H2,1-2H3,(H,35,36)
InChIKeyFULJWEMHZHJTRK-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.79
Rot. Bonds7

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid (PubChem CID 135275650) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid
PubChem CID135275650
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc3c(c2)C2CCC(C3)N2C(=O)c2ccccc2)c(C)c1N
InChIInChI=1S/C30H34N4O3/c1-3-33(32)27-14-12-23(18(2)29(27)31)24(17-28(35)36)21-10-9-20-15-22-11-13-26(25(20)16-21)34(22)30(37)19-7-5-4-6-8-19/h4-10,12,14,16,22,24,26H,3,11,13,15,17,31-32H2,1-2H3,(H,35,36)
InChIKeyFULJWEMHZHJTRK-UHFFFAOYSA-N
XLogP4.79
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid (CID 135275650) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid is CCN(N)c1ccc(C(CC(=O)O)c2ccc3c(c2)C2CCC(C3)N2C(=O)c2ccccc2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid?
The InChIKey is FULJWEMHZHJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-3-33(32)27-14-12-23(18(2)29(27)31)24(17-28(35)36)21-10-9-20-15-22-11-13-26(25(20)16-21)34(22)30(37)19-7-5-4-6-8-19/h4-10,12,14,16,22,24,26H,3,11,13,15,17,31-32H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid has a molecular weight of 498.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid is sourced from PubChem (CID 135275650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).