methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate

C25H28N4O5 — CID 161003032

IUPACmethyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate
SMILESCCC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Cc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C25H28N4O5/c1-3-18(30)10-4-5-13-21(28-25(33)34-2)22(31)15-17-9-8-14-29(24(17)32)16-23-26-19-11-6-7-12-20(19)27-23/h4,6-12,14,21H,3,5,13,15-16H2,1-2H3,(H,26,27)(H,28,33)/b10-4+/t21-/m0/s1
InChIKeyTWDFBESPWHSTTQ-TVIPLOHISA-N
MW464.52 g/mol
LogP2.92
Rot. Bonds11

About methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate

methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate (PubChem CID 161003032) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate
PubChem CID161003032
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namemethyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate
SMILESCCC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Cc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C25H28N4O5/c1-3-18(30)10-4-5-13-21(28-25(33)34-2)22(31)15-17-9-8-14-29(24(17)32)16-23-26-19-11-6-7-12-20(19)27-23/h4,6-12,14,21H,3,5,13,15-16H2,1-2H3,(H,26,27)(H,28,33)/b10-4+/t21-/m0/s1
InChIKeyTWDFBESPWHSTTQ-TVIPLOHISA-N
XLogP2.92
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
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 methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate?
The IUPAC name of methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate (CID 161003032) is methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate is CCC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Cc1cccn(Cc2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate?
The InChIKey is TWDFBESPWHSTTQ-TVIPLOHISA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-18(30)10-4-5-13-21(28-25(33)34-2)22(31)15-17-9-8-14-29(24(17)32)16-23-26-19-11-6-7-12-20(19)27-23/h4,6-12,14,21H,3,5,13,15-16H2,1-2H3,(H,26,27)(H,28,33)/b10-4+/t21-/m0/s1.
What are the key properties of methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate?
methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate has a molecular weight of 464.52 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,3S)-1-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl]carbamate is sourced from PubChem (CID 161003032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).