[(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate

C30H39F3N4O7 — CID 10054689

IUPAC[(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate
SMILESCC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C30H39F3N4O7/c1-17(2)23(25(30(31,32)33)44-19(5)38)34-27(40)22-7-6-12-37(22)29(42)24(18(3)4)35-26(39)20-8-10-21(11-9-20)28(41)36-13-15-43-16-14-36/h8-11,17-18,22,24H,6-7,12-16H2,1-5H3,(H,34,40)(H,35,39)/b25-23+/t22-,24-/m0/s1
InChIKeyJLERPDMTDCLJGL-FREDPBAWSA-N
MW624.66 g/mol
LogP3.01
Rot. Bonds9

About [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate

[(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate (PubChem CID 10054689) has the molecular formula C30H39F3N4O7 and a molecular weight of 624.66 g/mol. Its IUPAC name is [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate
PubChem CID10054689
Molecular FormulaC30H39F3N4O7
Molecular Weight624.66 g/mol
Exact Mass624.28
IUPAC Name[(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate
SMILESCC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C30H39F3N4O7/c1-17(2)23(25(30(31,32)33)44-19(5)38)34-27(40)22-7-6-12-37(22)29(42)24(18(3)4)35-26(39)20-8-10-21(11-9-20)28(41)36-13-15-43-16-14-36/h8-11,17-18,22,24H,6-7,12-16H2,1-5H3,(H,34,40)(H,35,39)/b25-23+/t22-,24-/m0/s1
InChIKeyJLERPDMTDCLJGL-FREDPBAWSA-N
XLogP3.01
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate?
The IUPAC name of [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate (CID 10054689) is [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate?
The canonical SMILES for [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate is CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate?
The InChIKey is JLERPDMTDCLJGL-FREDPBAWSA-N. The full InChI is InChI=1S/C30H39F3N4O7/c1-17(2)23(25(30(31,32)33)44-19(5)38)34-27(40)22-7-6-12-37(22)29(42)24(18(3)4)35-26(39)20-8-10-21(11-9-20)28(41)36-13-15-43-16-14-36/h8-11,17-18,22,24H,6-7,12-16H2,1-5H3,(H,34,40)(H,35,39)/b25-23+/t22-,24-/m0/s1.
What are the key properties of [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate?
[(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate has a molecular weight of 624.66 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluoro-4-methyl-3-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pent-2-en-2-yl] acetate is sourced from PubChem (CID 10054689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).