N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide

C28H27N7O3S — CID 143094393

IUPACN-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(N)c3)s1)n2CCC(N)=O)C(O)c1ccccc1
InChIInChI=1S/C28H27N7O3S/c1-34(27(38)17-5-3-2-4-6-17)19-7-8-21-20(16-19)32-28(35(21)14-12-25(30)36)33-26(37)23-10-9-22(39-23)18-11-13-31-24(29)15-18/h2-11,13,15-16,27,38H,12,14H2,1H3,(H2,29,31)(H2,30,36)(H,32,33,37)
InChIKeyMPLYTUHQHYSKKO-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.00
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 143094393) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide
PubChem CID143094393
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(N)c3)s1)n2CCC(N)=O)C(O)c1ccccc1
InChIInChI=1S/C28H27N7O3S/c1-34(27(38)17-5-3-2-4-6-17)19-7-8-21-20(16-19)32-28(35(21)14-12-25(30)36)33-26(37)23-10-9-22(39-23)18-11-13-31-24(29)15-18/h2-11,13,15-16,27,38H,12,14H2,1H3,(H2,29,31)(H2,30,36)(H,32,33,37)
InChIKeyMPLYTUHQHYSKKO-UHFFFAOYSA-N
XLogP4.00
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide (CID 143094393) is N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide is CN(c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(N)c3)s1)n2CCC(N)=O)C(O)c1ccccc1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is MPLYTUHQHYSKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-34(27(38)17-5-3-2-4-6-17)19-7-8-21-20(16-19)32-28(35(21)14-12-25(30)36)33-26(37)23-10-9-22(39-23)18-11-13-31-24(29)15-18/h2-11,13,15-16,27,38H,12,14H2,1H3,(H2,29,31)(H2,30,36)(H,32,33,37).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 143094393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).