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

C23H26N6O5 — CID 146363706

IUPACmethyl N-[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCNC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C23H26N6O5/c1-24-20(30)12-6-5-10-17(28-23(33)34-2)21(31)27-18-11-7-13-29(22(18)32)14-19-25-15-8-3-4-9-16(15)26-19/h3-4,6-9,11-13,17H,5,10,14H2,1-2H3,(H,24,30)(H,25,26)(H,27,31)(H,28,33)/b12-6+/t17-/m0/s1
InChIKeyIUNSHHJFQZYLMH-NIUUYTMRSA-N
MW466.50 g/mol
LogP1.52
Rot. Bonds9

About 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

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 (PubChem CID 146363706) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363706
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Namemethyl N-[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCNC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C23H26N6O5/c1-24-20(30)12-6-5-10-17(28-23(33)34-2)21(31)27-18-11-7-13-29(22(18)32)14-19-25-15-8-3-4-9-16(15)26-19/h3-4,6-9,11-13,17H,5,10,14H2,1-2H3,(H,24,30)(H,25,26)(H,27,31)(H,28,33)/b12-6+/t17-/m0/s1
InChIKeyIUNSHHJFQZYLMH-NIUUYTMRSA-N
XLogP1.52
TPSA147.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of 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?
The InChIKey is IUNSHHJFQZYLMH-NIUUYTMRSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-24-20(30)12-6-5-10-17(28-23(33)34-2)21(31)27-18-11-7-13-29(22(18)32)14-19-25-15-8-3-4-9-16(15)26-19/h3-4,6-9,11-13,17H,5,10,14H2,1-2H3,(H,24,30)(H,25,26)(H,27,31)(H,28,33)/b12-6+/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.50 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146363706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).