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

C28H31F4N7O5 — CID 166638732

IUPACmethyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]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)Nc1nccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H31F4N7O5/c1-44-27(43)35-19(6-2-3-7-22(40)38-11-4-5-12-38)25(41)37-24-26(42)39(13-10-33-24)16-21-34-20-15-18(29)14-17(23(20)36-21)8-9-28(30,31)32/h3,7,10,13-15,19H,2,4-6,8-9,11-12,16H2,1H3,(H,34,36)(H,35,43)(H,33,37,41)/b7-3+/t19-/m0/s1
InChIKeyJBTSFDCIMBWRJT-CZXUKVBWSA-N
MW621.59 g/mol
LogP3.42
Rot. Bonds11

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

methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (PubChem CID 166638732) has the molecular formula C28H31F4N7O5 and a molecular weight of 621.59 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
PubChem CID166638732
Molecular FormulaC28H31F4N7O5
Molecular Weight621.59 g/mol
Exact Mass621.23
IUPAC Namemethyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]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)Nc1nccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H31F4N7O5/c1-44-27(43)35-19(6-2-3-7-22(40)38-11-4-5-12-38)25(41)37-24-26(42)39(13-10-33-24)16-21-34-20-15-18(29)14-17(23(20)36-21)8-9-28(30,31)32/h3,7,10,13-15,19H,2,4-6,8-9,11-12,16H2,1H3,(H,34,36)(H,35,43)(H,33,37,41)/b7-3+/t19-/m0/s1
InChIKeyJBTSFDCIMBWRJT-CZXUKVBWSA-N
XLogP3.42
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.59
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (CID 166638732) is methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]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)Nc1nccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
The InChIKey is JBTSFDCIMBWRJT-CZXUKVBWSA-N. The full InChI is InChI=1S/C28H31F4N7O5/c1-44-27(43)35-19(6-2-3-7-22(40)38-11-4-5-12-38)25(41)37-24-26(42)39(13-10-33-24)16-21-34-20-15-18(29)14-17(23(20)36-21)8-9-28(30,31)32/h3,7,10,13-15,19H,2,4-6,8-9,11-12,16H2,1H3,(H,34,36)(H,35,43)(H,33,37,41)/b7-3+/t19-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate has a molecular weight of 621.59 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[4-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is sourced from PubChem (CID 166638732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).