1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide

C28H28N8O3 — CID 71232485

IUPAC1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-n3cnc(C(=O)N[C@@H](C)c4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C28H28N8O3/c1-4-29-28(38)35-27-33-23-13-19(12-21(25(23)34-27)22-14-20(39-3)10-11-30-22)36-15-24(31-16-36)26(37)32-17(2)18-8-6-5-7-9-18/h5-17H,4H2,1-3H3,(H,32,37)(H3,29,33,34,35,38)/t17-/m0/s1
InChIKeySEAQPMBQCRLOJH-KRWDZBQOSA-N
MW524.59 g/mol
LogP4.45
Rot. Bonds8

About 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide

1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide (PubChem CID 71232485) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide
PubChem CID71232485
Molecular FormulaC28H28N8O3
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-n3cnc(C(=O)N[C@@H](C)c4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C28H28N8O3/c1-4-29-28(38)35-27-33-23-13-19(12-21(25(23)34-27)22-14-20(39-3)10-11-30-22)36-15-24(31-16-36)26(37)32-17(2)18-8-6-5-7-9-18/h5-17H,4H2,1-3H3,(H,32,37)(H3,29,33,34,35,38)/t17-/m0/s1
InChIKeySEAQPMBQCRLOJH-KRWDZBQOSA-N
XLogP4.45
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide?
The IUPAC name of 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide (CID 71232485) is 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide is CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-n3cnc(C(=O)N[C@@H](C)c4ccccc4)c3)cc2[nH]1.
What is the InChIKey of 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide?
The InChIKey is SEAQPMBQCRLOJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-4-29-28(38)35-27-33-23-13-19(12-21(25(23)34-27)22-14-20(39-3)10-11-30-22)36-15-24(31-16-36)26(37)32-17(2)18-8-6-5-7-9-18/h5-17H,4H2,1-3H3,(H,32,37)(H3,29,33,34,35,38)/t17-/m0/s1.
What are the key properties of 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide?
1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide is sourced from PubChem (CID 71232485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).