methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate

C45H49N9O4 — CID 129108077

About methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate

methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate (PubChem CID 129108077) has the molecular formula C45H49N9O4 and a molecular weight of 779.95 g/mol. Its IUPAC name is methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 129108077
• Molecular Formula: C45H49N9O4
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.39
• IUPAC Name: methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(CN(CC(C)C#N)C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1)C(=O)C(c1ccccc1)N(C)C
• InChI: InChI=1S/C45H49N9O4/c1-6-20-53(44(56)43(52(3)4)33-10-8-7-9-11-33)28-40-47-24-38(50-40)32-14-12-31(13-15-32)34-16-17-36-22-37(19-18-35(36)21-34)39-25-48-41(51-39)29-54(27-30(2)23-46)42(55)26-49-45(57)58-5/h7-19,21-22,24-25,30,43H,6,20,26-29H2,1-5H3,(H,47,50)(H,48,51)(H,49,57)
• InChIKey: DPHRGLYZXVHUOD-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 163.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate (CID 129108077) is methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(CN(CC(C)C#N)C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1)C(=O)C(c1ccccc1)N(C)C.

What is the InChIKey of methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?

The InChIKey is DPHRGLYZXVHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N9O4/c1-6-20-53(44(56)43(52(3)4)33-10-8-7-9-11-33)28-40-47-24-38(50-40)32-14-12-31(13-15-32)34-16-17-36-22-37(19-18-35(36)21-34)39-25-48-41(51-39)29-54(27-30(2)23-46)42(55)26-49-45(57)58-5/h7-19,21-22,24-25,30,43H,6,20,26-29H2,1-5H3,(H,47,50)(H,48,51)(H,49,57).

What are the key properties of methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?

methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 779.95 g/mol, XLogP of 7.17, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 129108077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).