methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C28H35ClN6O5 — CID 175130907

About methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175130907) has the molecular formula C28H35ClN6O5 and a molecular weight of 571.08 g/mol. Its IUPAC name is methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175130907
• Molecular Formula: C28H35ClN6O5
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.24
• IUPAC Name: methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O
• InChI: InChI=1S/C28H35ClN6O5/c1-17(2)15-18-9-8-11-19-25(18)33-23(30-19)16-35-22(29)14-13-21(27(35)38)31-26(37)20(32-28(39)40-5)10-6-7-12-24(36)34(3)4/h7-9,11-14,17,20H,6,10,15-16H2,1-5H3,(H,30,33)(H,31,37)(H,32,39)/b12-7+
• InChIKey: HJVMNJQUPBVJSC-KPKJPENVSA-N
• XLogP: 3.71
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 175130907) is methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is HJVMNJQUPBVJSC-KPKJPENVSA-N. The full InChI is InChI=1S/C28H35ClN6O5/c1-17(2)15-18-9-8-11-19-25(18)33-23(30-19)16-35-22(29)14-13-21(27(35)38)31-26(37)20(32-28(39)40-5)10-6-7-12-24(36)34(3)4/h7-9,11-14,17,20H,6,10,15-16H2,1-5H3,(H,30,33)(H,31,37)(H,32,39)/b12-7+.

What are the key properties of methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 571.08 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175130907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).