[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid

C24H28N6O6 — CID 146349010

About [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid

[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid (PubChem CID 146349010) has the molecular formula C24H28N6O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid
• PubChem CID: 146349010
• Molecular Formula: C24H28N6O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.21
• IUPAC Name: [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@@H](CC/C=C/C(=O)NCCO)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
• InChI: InChI=1S/C24H28N6O6/c1-29(24(35)36)19(10-4-5-11-21(32)25-12-14-31)22(33)28-18-9-6-13-30(23(18)34)15-20-26-16-7-2-3-8-17(16)27-20/h2-3,5-9,11,13,19,31H,4,10,12,14-15H2,1H3,(H,25,32)(H,26,27)(H,28,33)(H,35,36)/b11-5+/t19-/m0/s1
• InChIKey: UKNAUQZGTQNSLY-RXERPNITSA-N
• XLogP: 1.13
• TPSA: 169.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid?

The IUPAC name of [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid (CID 146349010) is [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid?

The canonical SMILES for [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H](CC/C=C/C(=O)NCCO)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O.

What is the InChIKey of [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid?

The InChIKey is UKNAUQZGTQNSLY-RXERPNITSA-N. The full InChI is InChI=1S/C24H28N6O6/c1-29(24(35)36)19(10-4-5-11-21(32)25-12-14-31)22(33)28-18-9-6-13-30(23(18)34)15-20-26-16-7-2-3-8-17(16)27-20/h2-3,5-9,11,13,19,31H,4,10,12,14-15H2,1H3,(H,25,32)(H,26,27)(H,28,33)(H,35,36)/b11-5+/t19-/m0/s1.

What are the key properties of [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid?

[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid has a molecular weight of 496.52 g/mol, XLogP of 1.13, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(2-hydroxyethylamino)-1,7-dioxohept-5-en-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146349010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).