(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide

C31H42FN7O5 — CID 146348435

IUPAC(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide
SMILESCOCCN(C)C(=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/C31H42FN7O5/c1-20(2)16-21-17-22(32)18-25-28(21)36-26(33-25)19-39-13-9-11-24(30(39)42)34-29(41)23(10-7-8-12-27(40)37(3)4)35-31(43)38(5)14-15-44-6/h8-9,11-13,17-18,20,23H,7,10,14-16,19H2,1-6H3,(H,33,36)(H,34,41)(H,35,43)/b12-8+/t23-/m0/s1
InChIKeyWMQQFWZZTTZMOX-UJVYDMDKSA-N
MW611.72 g/mol
LogP3.13
Rot. Bonds14

About (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide

(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146348435) has the molecular formula C31H42FN7O5 and a molecular weight of 611.72 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide
PubChem CID146348435
Molecular FormulaC31H42FN7O5
Molecular Weight611.72 g/mol
Exact Mass611.32
IUPAC Name(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide
SMILESCOCCN(C)C(=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/C31H42FN7O5/c1-20(2)16-21-17-22(32)18-25-28(21)36-26(33-25)19-39-13-9-11-24(30(39)42)34-29(41)23(10-7-8-12-27(40)37(3)4)35-31(43)38(5)14-15-44-6/h8-9,11-13,17-18,20,23H,7,10,14-16,19H2,1-6H3,(H,33,36)(H,34,41)(H,35,43)/b12-8+/t23-/m0/s1
InChIKeyWMQQFWZZTTZMOX-UJVYDMDKSA-N
XLogP3.13
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide (CID 146348435) is (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide is COCCN(C)C(=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 (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide?
The InChIKey is WMQQFWZZTTZMOX-UJVYDMDKSA-N. The full InChI is InChI=1S/C31H42FN7O5/c1-20(2)16-21-17-22(32)18-25-28(21)36-26(33-25)19-39-13-9-11-24(30(39)42)34-29(41)23(10-7-8-12-27(40)37(3)4)35-31(43)38(5)14-15-44-6/h8-9,11-13,17-18,20,23H,7,10,14-16,19H2,1-6H3,(H,33,36)(H,34,41)(H,35,43)/b12-8+/t23-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide?
(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 611.72 g/mol, XLogP of 3.13, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146348435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).