tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate

C38H42FN5O6 — CID 86758241

About tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 86758241) has the molecular formula C38H42FN5O6 and a molecular weight of 683.78 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate
• PubChem CID: 86758241
• Molecular Formula: C38H42FN5O6
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.31
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(N2CC[C@@H](OC3CCCCO3)C2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
• InChI: InChI=1S/C38H42FN5O6/c1-38(2,3)50-37(47)42-32-21-33(43-16-14-29(23-43)49-36-9-4-5-18-48-36)30(25-10-12-27(39)13-11-25)20-31(32)41-35(46)22-34(45)26-7-6-8-28(19-26)44-17-15-40-24-44/h6-8,10-13,15,17,19-21,24,29,36H,4-5,9,14,16,18,22-23H2,1-3H3,(H,41,46)(H,42,47)/t29-,36?/m1/s1
• InChIKey: PQNLYLHLZBKSFN-NDPHRHSWSA-N
• XLogP: 7.36
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate (CID 86758241) is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CC[C@@H](OC3CCCCO3)C2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.

What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate?

The InChIKey is PQNLYLHLZBKSFN-NDPHRHSWSA-N. The full InChI is InChI=1S/C38H42FN5O6/c1-38(2,3)50-37(47)42-32-21-33(43-16-14-29(23-43)49-36-9-4-5-18-48-36)30(25-10-12-27(39)13-11-25)20-31(32)41-35(46)22-34(45)26-7-6-8-28(19-26)44-17-15-40-24-44/h6-8,10-13,15,17,19-21,24,29,36H,4-5,9,14,16,18,22-23H2,1-3H3,(H,41,46)(H,42,47)/t29-,36?/m1/s1.

What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate?

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 683.78 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 86758241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).