methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C28H35FN6O5 — CID 150091836

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H35FN6O5/c1-17(2)13-18-14-19(29)15-22-25(18)33-23(30-22)16-35-12-8-10-21(27(35)38)31-26(37)20(32-28(39)40-5)9-6-7-11-24(36)34(3)4/h7-8,10-12,14-15,17,20H,6,9,13,16H2,1-5H3,(H,30,33)(H,31,37)(H,32,39)/b11-7+/t20-/m0/s1
InChIKeyDTJNSAAZNATIDZ-OEMHODTASA-N
MW554.62 g/mol
LogP3.20
Rot. Bonds11

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 150091836) has the molecular formula C28H35FN6O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID150091836
Molecular FormulaC28H35FN6O5
Molecular Weight554.62 g/mol
Exact Mass554.27
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H35FN6O5/c1-17(2)13-18-14-19(29)15-22-25(18)33-23(30-22)16-35-12-8-10-21(27(35)38)31-26(37)20(32-28(39)40-5)9-6-7-11-24(36)34(3)4/h7-8,10-12,14-15,17,20H,6,9,13,16H2,1-5H3,(H,30,33)(H,31,37)(H,32,39)/b11-7+/t20-/m0/s1
InChIKeyDTJNSAAZNATIDZ-OEMHODTASA-N
XLogP3.20
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.20
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)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 150091836) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is DTJNSAAZNATIDZ-OEMHODTASA-N. The full InChI is InChI=1S/C28H35FN6O5/c1-17(2)13-18-14-19(29)15-22-25(18)33-23(30-22)16-35-12-8-10-21(27(35)38)31-26(37)20(32-28(39)40-5)9-6-7-11-24(36)34(3)4/h7-8,10-12,14-15,17,20H,6,9,13,16H2,1-5H3,(H,30,33)(H,31,37)(H,32,39)/b11-7+/t20-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 554.62 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 150091836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).