N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide

C38H38N6O4 — CID 67045578

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NC(Cc5ccc(O)cc5)C(N)=O)ccc4n3CCCN3CCCC3=O)ccc21
InChIInChI=1S/C38H38N6O4/c1-2-43-32-8-4-3-7-28(32)29-22-25(12-16-33(29)43)37-40-30-23-26(13-17-34(30)44(37)20-6-19-42-18-5-9-35(42)46)38(48)41-31(36(39)47)21-24-10-14-27(45)15-11-24/h3-4,7-8,10-17,22-23,31,45H,2,5-6,9,18-21H2,1H3,(H2,39,47)(H,41,48)
InChIKeyHYHAMRXMULWJHR-UHFFFAOYSA-N
MW642.76 g/mol
LogP5.38
Rot. Bonds11

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide (PubChem CID 67045578) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide
PubChem CID67045578
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NC(Cc5ccc(O)cc5)C(N)=O)ccc4n3CCCN3CCCC3=O)ccc21
InChIInChI=1S/C38H38N6O4/c1-2-43-32-8-4-3-7-28(32)29-22-25(12-16-33(29)43)37-40-30-23-26(13-17-34(30)44(37)20-6-19-42-18-5-9-35(42)46)38(48)41-31(36(39)47)21-24-10-14-27(45)15-11-24/h3-4,7-8,10-17,22-23,31,45H,2,5-6,9,18-21H2,1H3,(H2,39,47)(H,41,48)
InChIKeyHYHAMRXMULWJHR-UHFFFAOYSA-N
XLogP5.38
TPSA135.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-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 N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide (CID 67045578) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide is CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NC(Cc5ccc(O)cc5)C(N)=O)ccc4n3CCCN3CCCC3=O)ccc21.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
The InChIKey is HYHAMRXMULWJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-2-43-32-8-4-3-7-28(32)29-22-25(12-16-33(29)43)37-40-30-23-26(13-17-34(30)44(37)20-6-19-42-18-5-9-35(42)46)38(48)41-31(36(39)47)21-24-10-14-27(45)15-11-24/h3-4,7-8,10-17,22-23,31,45H,2,5-6,9,18-21H2,1H3,(H2,39,47)(H,41,48).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67045578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).