(4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C34H50FN5O7 — CID 143353183

About (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

(4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143353183) has the molecular formula C34H50FN5O7 and a molecular weight of 659.80 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143353183
• Molecular Formula: C34H50FN5O7
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.37
• IUPAC Name: (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)C(NC(=O)NC(C(=O)OCc1ccc(F)cc1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C34H50FN5O7/c1-9-11-24(27(41)30(43)36-16-10-2)37-29(42)25-17-21(5)18-40(25)31(44)28(34(6,7)8)39-33(46)38-26(20(3)4)32(45)47-19-22-12-14-23(35)15-13-22/h10,12-15,20-21,24-26,28H,2,9,11,16-19H2,1,3-8H3,(H,36,43)(H,37,42)(H2,38,39,46)/t21-,24?,25+,26?,28?/m1/s1
• InChIKey: OOCCOSKUWVITMC-LLHSALOXSA-N
• XLogP: 3.00
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143353183) is (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)C(NC(=O)NC(C(=O)OCc1ccc(F)cc1)C(C)C)C(C)(C)C.

What is the InChIKey of (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is OOCCOSKUWVITMC-LLHSALOXSA-N. The full InChI is InChI=1S/C34H50FN5O7/c1-9-11-24(27(41)30(43)36-16-10-2)37-29(42)25-17-21(5)18-40(25)31(44)28(34(6,7)8)39-33(46)38-26(20(3)4)32(45)47-19-22-12-14-23(35)15-13-22/h10,12-15,20-21,24-26,28H,2,9,11,16-19H2,1,3-8H3,(H,36,43)(H,37,42)(H2,38,39,46)/t21-,24?,25+,26?,28?/m1/s1.

What are the key properties of (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

(4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 659.80 g/mol, XLogP of 3.00, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143353183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).