methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

C31H38N4O6 — CID 118076870

About methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 118076870) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• PubChem CID: 118076870
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(CN3C(=O)C(NC(=O)OC(C)(C)C)CN(CCCN)c4ccccc43)c(OC)ccc2c1
• InChI: InChI=1S/C31H38N4O6/c1-31(2,3)41-30(38)33-24-19-34(16-8-15-32)25-9-6-7-10-26(25)35(28(24)36)18-23-22-13-11-21(29(37)40-5)17-20(22)12-14-27(23)39-4/h6-7,9-14,17,24H,8,15-16,18-19,32H2,1-5H3,(H,33,38)
• InChIKey: FOXUSLLLDTUQKK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 123.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The IUPAC name of methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 118076870) is methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

What is the SMILES notation for methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The canonical SMILES for methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is COC(=O)c1ccc2c(CN3C(=O)C(NC(=O)OC(C)(C)C)CN(CCCN)c4ccccc43)c(OC)ccc2c1.

What is the InChIKey of methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The InChIKey is FOXUSLLLDTUQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-31(2,3)41-30(38)33-24-19-34(16-8-15-32)25-9-6-7-10-26(25)35(28(24)36)18-23-22-13-11-21(29(37)40-5)17-20(22)12-14-27(23)39-4/h6-7,9-14,17,24H,8,15-16,18-19,32H2,1-5H3,(H,33,38).

What are the key properties of methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[1-(3-aminopropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 118076870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).