methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

C26H26F6N6O5 — CID 175133705

IUPACmethyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
SMILESCOC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC(C(F)(F)F)C(F)(F)F)cccc3[nH]2)c1=O
InChIInChI=1S/C26H26F6N6O5/c1-43-24(42)36-16(7-2-3-10-19(33)39)22(40)35-17-9-5-11-38(23(17)41)13-20-34-15-8-4-6-14(21(15)37-20)12-18(25(27,28)29)26(30,31)32/h3-6,8-11,16,18H,2,7,12-13H2,1H3,(H2,33,39)(H,34,37)(H,35,40)(H,36,42)
InChIKeyUCKSDLVCBLECGR-UHFFFAOYSA-N
MW616.52 g/mol
LogP3.54
Rot. Bonds11

About methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (PubChem CID 175133705) has the molecular formula C26H26F6N6O5 and a molecular weight of 616.52 g/mol. Its IUPAC name is methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
PubChem CID175133705
Molecular FormulaC26H26F6N6O5
Molecular Weight616.52 g/mol
Exact Mass616.19
IUPAC Namemethyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
SMILESCOC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC(C(F)(F)F)C(F)(F)F)cccc3[nH]2)c1=O
InChIInChI=1S/C26H26F6N6O5/c1-43-24(42)36-16(7-2-3-10-19(33)39)22(40)35-17-9-5-11-38(23(17)41)13-20-34-15-8-4-6-14(21(15)37-20)12-18(25(27,28)29)26(30,31)32/h3-6,8-11,16,18H,2,7,12-13H2,1H3,(H2,33,39)(H,34,37)(H,35,40)(H,36,42)
InChIKeyUCKSDLVCBLECGR-UHFFFAOYSA-N
XLogP3.54
TPSA161.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate 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 methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (CID 175133705) is methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC(C(F)(F)F)C(F)(F)F)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The InChIKey is UCKSDLVCBLECGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N6O5/c1-43-24(42)36-16(7-2-3-10-19(33)39)22(40)35-17-9-5-11-38(23(17)41)13-20-34-15-8-4-6-14(21(15)37-20)12-18(25(27,28)29)26(30,31)32/h3-6,8-11,16,18H,2,7,12-13H2,1H3,(H2,33,39)(H,34,37)(H,35,40)(H,36,42).
What are the key properties of methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate has a molecular weight of 616.52 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is sourced from PubChem (CID 175133705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).