methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate

C23H23N5O6 — CID 166454975

IUPACmethyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1cccn(CC=O)c1=O
InChIInChI=1S/C23H23N5O6/c1-34-19(30)11-5-4-9-17(21(31)27-18-10-6-12-28(13-14-29)23(18)33)26-22(32)20-24-15-7-2-3-8-16(15)25-20/h2-3,5-8,10-12,14,17H,4,9,13H2,1H3,(H,24,25)(H,26,32)(H,27,31)/b11-5+/t17-/m0/s1
InChIKeyKHFYXJXLXKJKRO-RIWGIVCCSA-N
MW465.47 g/mol
LogP1.17
Rot. Bonds10

About methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate

methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate (PubChem CID 166454975) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
PubChem CID166454975
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Namemethyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1cccn(CC=O)c1=O
InChIInChI=1S/C23H23N5O6/c1-34-19(30)11-5-4-9-17(21(31)27-18-10-6-12-28(13-14-29)23(18)33)26-22(32)20-24-15-7-2-3-8-16(15)25-20/h2-3,5-8,10-12,14,17H,4,9,13H2,1H3,(H,24,25)(H,26,32)(H,27,31)/b11-5+/t17-/m0/s1
InChIKeyKHFYXJXLXKJKRO-RIWGIVCCSA-N
XLogP1.17
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
CID 168932499
methyl N-[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363706
[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349305
methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
CID 167290582
N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide
CID 166455191
methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 123514629
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363571
methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate
CID 166808398
methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 175356742
methyl N-[(E)-7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 175356737
6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 156756246
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpyrazole-3-carbonyl)amino]-7-oxohept-2-enoate
CID 166454982

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate (CID 166454975) is methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1cccn(CC=O)c1=O.
What is the InChIKey of methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
The InChIKey is KHFYXJXLXKJKRO-RIWGIVCCSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-34-19(30)11-5-4-9-17(21(31)27-18-10-6-12-28(13-14-29)23(18)33)26-22(32)20-24-15-7-2-3-8-16(15)25-20/h2-3,5-8,10-12,14,17H,4,9,13H2,1H3,(H,24,25)(H,26,32)(H,27,31)/b11-5+/t17-/m0/s1.
What are the key properties of methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate has a molecular weight of 465.47 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate is sourced from PubChem (CID 166454975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).