2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate

C42H56N4O4 — CID 15132010

About 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate

2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate (PubChem CID 15132010) has the molecular formula C42H56N4O4 and a molecular weight of 680.93 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate
• PubChem CID: 15132010
• Molecular Formula: C42H56N4O4
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.43
• IUPAC Name: 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate
• SMILES: CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1-c1cnc(-c2ccccc2NC(=O)OCC(C)C)[nH]1
• InChI: InChI=1S/C42H56N4O4/c1-10-13-22-37(50-36-24-23-29(41(6,7)11-2)25-32(36)42(8,9)12-3)39(47)45-33-20-16-14-18-30(33)35-26-43-38(44-35)31-19-15-17-21-34(31)46-40(48)49-27-28(4)5/h14-21,23-26,28,37H,10-13,22,27H2,1-9H3,(H,43,44)(H,45,47)(H,46,48)
• InChIKey: AZMPWNQDIKUZDA-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate?

The IUPAC name of 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate (CID 15132010) is 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1-c1cnc(-c2ccccc2NC(=O)OCC(C)C)[nH]1.

What is the InChIKey of 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate?

The InChIKey is AZMPWNQDIKUZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N4O4/c1-10-13-22-37(50-36-24-23-29(41(6,7)11-2)25-32(36)42(8,9)12-3)39(47)45-33-20-16-14-18-30(33)35-26-43-38(44-35)31-19-15-17-21-34(31)46-40(48)49-27-28(4)5/h14-21,23-26,28,37H,10-13,22,27H2,1-9H3,(H,43,44)(H,45,47)(H,46,48).

What are the key properties of 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate?

2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate has a molecular weight of 680.93 g/mol, XLogP of 10.90, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 15132010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).