methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C28H35N5O6 — CID 159129024

About methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 159129024) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 159129024
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Cc1cccn(Cc2nc3c(C(O)C(C)(C)C)cccc3[nH]2)c1=O
• InChI: InChI=1S/C28H35N5O6/c1-28(2,3)25(36)18-10-7-12-20-24(18)32-23(30-20)16-33-14-8-9-17(26(33)37)15-21(34)19(31-27(38)39-4)11-5-6-13-22(29)35/h6-10,12-14,19,25,36H,5,11,15-16H2,1-4H3,(H2,29,35)(H,30,32)(H,31,38)/b13-6+/t19-,25?/m0/s1
• InChIKey: KGQKFSMHAWTEGO-MBROMHCNSA-N
• XLogP: 2.51
• TPSA: 169.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 159129024) is methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Cc1cccn(Cc2nc3c(C(O)C(C)(C)C)cccc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is KGQKFSMHAWTEGO-MBROMHCNSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-28(2,3)25(36)18-10-7-12-20-24(18)32-23(30-20)16-33-14-8-9-17(26(33)37)15-21(34)19(31-27(38)39-4)11-5-6-13-22(29)35/h6-10,12-14,19,25,36H,5,11,15-16H2,1-4H3,(H2,29,35)(H,30,32)(H,31,38)/b13-6+/t19-,25?/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-amino-1-[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 159129024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).