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

C31H32F2N6O6 — CID 146348210

IUPACmethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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(COc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C31H32F2N6O6/c1-38(2)27(40)12-5-4-9-23(36-31(43)44-3)29(41)35-24-11-7-15-39(30(24)42)17-26-34-22-10-6-8-19(28(22)37-26)18-45-25-14-13-20(32)16-21(25)33/h5-8,10-16,23H,4,9,17-18H2,1-3H3,(H,34,37)(H,35,41)(H,36,43)/b12-5+/t23-/m0/s1
InChIKeyPKECVYHJNMBVKB-LHRVCSDGSA-N
MW622.63 g/mol
LogP3.72
Rot. Bonds12

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

methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146348210) has the molecular formula C31H32F2N6O6 and a molecular weight of 622.63 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146348210
Molecular FormulaC31H32F2N6O6
Molecular Weight622.63 g/mol
Exact Mass622.24
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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(COc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C31H32F2N6O6/c1-38(2)27(40)12-5-4-9-23(36-31(43)44-3)29(41)35-24-11-7-15-39(30(24)42)17-26-34-22-10-6-8-19(28(22)37-26)18-45-25-14-13-20(32)16-21(25)33/h5-8,10-16,23H,4,9,17-18H2,1-3H3,(H,34,37)(H,35,41)(H,36,43)/b12-5+/t23-/m0/s1
InChIKeyPKECVYHJNMBVKB-LHRVCSDGSA-N
XLogP3.72
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.63
LogP ≤ 53.72
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-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146348210) is methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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(COc4ccc(F)cc4F)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is PKECVYHJNMBVKB-LHRVCSDGSA-N. The full InChI is InChI=1S/C31H32F2N6O6/c1-38(2)27(40)12-5-4-9-23(36-31(43)44-3)29(41)35-24-11-7-15-39(30(24)42)17-26-34-22-10-6-8-19(28(22)37-26)18-45-25-14-13-20(32)16-21(25)33/h5-8,10-16,23H,4,9,17-18H2,1-3H3,(H,34,37)(H,35,41)(H,36,43)/b12-5+/t23-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 622.63 g/mol, XLogP of 3.72, 12 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-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146348210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).