methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C26H30N6O5 — CID 175133780

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

methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175133780) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175133780
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cccc3[nH]2)c1=O
• InChI: InChI=1S/C26H30N6O5/c1-37-26(36)30-19(7-2-3-10-21(27)33)24(34)29-20-9-5-13-32(25(20)35)15-22-28-18-8-4-6-17(23(18)31-22)14-16-11-12-16/h3-6,8-10,13,16,19H,2,7,11-12,14-15H2,1H3,(H2,27,33)(H,28,31)(H,29,34)(H,30,36)
• InChIKey: MJNGBSMPKYJJBD-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 161.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
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 methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175133780) is methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

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

The canonical SMILES for methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cccc3[nH]2)c1=O.

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

The InChIKey is MJNGBSMPKYJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-37-26(36)30-19(7-2-3-10-21(27)33)24(34)29-20-9-5-13-32(25(20)35)15-22-28-18-8-4-6-17(23(18)31-22)14-16-11-12-16/h3-6,8-10,13,16,19H,2,7,11-12,14-15H2,1H3,(H2,27,33)(H,28,31)(H,29,34)(H,30,36).

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

methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 506.56 g/mol, XLogP of 2.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-amino-1-[[1-[[4-(cyclopropylmethyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175133780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).