N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide

C26H36FN7O2 — CID 123378092

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide
SMILESCC(C)C1c2ccc(F)cc2C(N)(N)C(N)(N)C1(O)CC(=O)N(C)CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C26H36FN7O2/c1-15(2)23-17-11-10-16(27)13-18(17)25(28,29)26(30,31)24(23,36)14-22(35)34(3)12-6-9-21-32-19-7-4-5-8-20(19)33-21/h4-5,7-8,10-11,13,15,23,36H,6,9,12,14,28-31H2,1-3H3,(H,32,33)
InChIKeyDLXAUSQDKRGMHF-UHFFFAOYSA-N
MW497.62 g/mol
LogP1.35
Rot. Bonds7

About N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide

N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide (PubChem CID 123378092) has the molecular formula C26H36FN7O2 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide
PubChem CID123378092
Molecular FormulaC26H36FN7O2
Molecular Weight497.62 g/mol
Exact Mass497.29
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide
SMILESCC(C)C1c2ccc(F)cc2C(N)(N)C(N)(N)C1(O)CC(=O)N(C)CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C26H36FN7O2/c1-15(2)23-17-11-10-16(27)13-18(17)25(28,29)26(30,31)24(23,36)14-22(35)34(3)12-6-9-21-32-19-7-4-5-8-20(19)33-21/h4-5,7-8,10-11,13,15,23,36H,6,9,12,14,28-31H2,1-3H3,(H,32,33)
InChIKeyDLXAUSQDKRGMHF-UHFFFAOYSA-N
XLogP1.35
TPSA173.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide 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-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide (CID 123378092) is N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide is CC(C)C1c2ccc(F)cc2C(N)(N)C(N)(N)C1(O)CC(=O)N(C)CCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide?
The InChIKey is DLXAUSQDKRGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN7O2/c1-15(2)23-17-11-10-16(27)13-18(17)25(28,29)26(30,31)24(23,36)14-22(35)34(3)12-6-9-21-32-19-7-4-5-8-20(19)33-21/h4-5,7-8,10-11,13,15,23,36H,6,9,12,14,28-31H2,1-3H3,(H,32,33).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 1.35, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-2-(3,3,4,4-tetraamino-6-fluoro-2-hydroxy-1-propan-2-yl-1H-naphthalen-2-yl)acetamide is sourced from PubChem (CID 123378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).