methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

C31H39FN6O5 — CID 146363740

IUPACmethyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C31H39FN6O5/c1-31(2,3)18-20-16-21(32)17-24-27(20)36-25(33-24)19-38-15-9-11-23(29(38)41)34-28(40)22(35-30(42)43-4)10-5-6-12-26(39)37-13-7-8-14-37/h6,9,11-12,15-17,22H,5,7-8,10,13-14,18-19H2,1-4H3,(H,33,36)(H,34,40)(H,35,42)/b12-6+/t22-/m0/s1
InChIKeyJEXAGTGKJUHGIZ-FXDWHETJSA-N
MW594.69 g/mol
LogP4.12
Rot. Bonds10

About methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (PubChem CID 146363740) has the molecular formula C31H39FN6O5 and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
PubChem CID146363740
Molecular FormulaC31H39FN6O5
Molecular Weight594.69 g/mol
Exact Mass594.30
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C31H39FN6O5/c1-31(2,3)18-20-16-21(32)17-24-27(20)36-25(33-24)19-38-15-9-11-23(29(38)41)34-28(40)22(35-30(42)43-4)10-5-6-12-26(39)37-13-7-8-14-37/h6,9,11-12,15-17,22H,5,7-8,10,13-14,18-19H2,1-4H3,(H,33,36)(H,34,40)(H,35,42)/b12-6+/t22-/m0/s1
InChIKeyJEXAGTGKJUHGIZ-FXDWHETJSA-N
XLogP4.12
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-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-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (CID 146363740) is methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
The InChIKey is JEXAGTGKJUHGIZ-FXDWHETJSA-N. The full InChI is InChI=1S/C31H39FN6O5/c1-31(2,3)18-20-16-21(32)17-24-27(20)36-25(33-24)19-38-15-9-11-23(29(38)41)34-28(40)22(35-30(42)43-4)10-5-6-12-26(39)37-13-7-8-14-37/h6,9,11-12,15-17,22H,5,7-8,10,13-14,18-19H2,1-4H3,(H,33,36)(H,34,40)(H,35,42)/b12-6+/t22-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate has a molecular weight of 594.69 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).