methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C38H45N9O7 — CID 134422335

About methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422335) has the molecular formula C38H45N9O7 and a molecular weight of 739.83 g/mol. Its IUPAC name is methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 134422335
• Molecular Formula: C38H45N9O7
• Molecular Weight: 739.83 g/mol
• Exact Mass: 739.34
• IUPAC Name: methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CCN(C)C(C)=O)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C38H45N9O7/c1-6-17-46(35(49)22-41-37(51)53-4)24-33-39-20-31(43-33)29-13-9-27(10-14-29)7-8-28-11-15-30(16-12-28)32-21-40-34(44-32)25-47(19-18-45(3)26(2)48)36(50)23-42-38(52)54-5/h9-16,20-21H,6,17-19,22-25H2,1-5H3,(H,39,43)(H,40,44)(H,41,51)(H,42,52)
• InChIKey: OKGVLXACDXCUFY-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 194.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.83
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134422335) is methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CCN(C)C(C)=O)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is OKGVLXACDXCUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N9O7/c1-6-17-46(35(49)22-41-37(51)53-4)24-33-39-20-31(43-33)29-13-9-27(10-14-29)7-8-28-11-15-30(16-12-28)32-21-40-34(44-32)25-47(19-18-45(3)26(2)48)36(50)23-42-38(52)54-5/h9-16,20-21H,6,17-19,22-25H2,1-5H3,(H,39,43)(H,40,44)(H,41,51)(H,42,52).

What are the key properties of methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 739.83 g/mol, XLogP of 3.12, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).