3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid

C25H25N5O4 — CID 174650629

IUPAC3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1CN
InChIInChI=1S/C25H25N5O4/c1-34-23-13-19(29-11-10-28-15-29)3-6-20(23)22-8-4-18(5-9-24(31)32)30(22)21-7-2-16(25(27)33)12-17(21)14-26/h2-4,6-8,10-13,15H,5,9,14,26H2,1H3,(H2,27,33)(H,31,32)
InChIKeyFYVDIROAFFBCTL-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.91
Rot. Bonds9

About 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 174650629) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID174650629
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1CN
InChIInChI=1S/C25H25N5O4/c1-34-23-13-19(29-11-10-28-15-29)3-6-20(23)22-8-4-18(5-9-24(31)32)30(22)21-7-2-16(25(27)33)12-17(21)14-26/h2-4,6-8,10-13,15H,5,9,14,26H2,1H3,(H2,27,33)(H,31,32)
InChIKeyFYVDIROAFFBCTL-UHFFFAOYSA-N
XLogP2.91
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 174650629) is 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1CN.
What is the InChIKey of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is FYVDIROAFFBCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-23-13-19(29-11-10-28-15-29)3-6-20(23)22-8-4-18(5-9-24(31)32)30(22)21-7-2-16(25(27)33)12-17(21)14-26/h2-4,6-8,10-13,15H,5,9,14,26H2,1H3,(H2,27,33)(H,31,32).
What are the key properties of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 459.51 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 174650629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).