(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

C28H37F3N4O6 — CID 10415869

IUPAC(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C28H37F3N4O6/c1-16(2)21(23(36)28(29,30)31)32-25(38)20-6-5-11-35(20)27(40)22(17(3)4)33-24(37)18-7-9-19(10-8-18)26(39)34-12-14-41-15-13-34/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,32,38)(H,33,37)/t20-,21?,22-/m0/s1
InChIKeyLQGHMHYZDKFGRN-NHNZYLEHSA-N
MW582.62 g/mol
LogP2.18
Rot. Bonds9

About (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 10415869) has the molecular formula C28H37F3N4O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
PubChem CID10415869
Molecular FormulaC28H37F3N4O6
Molecular Weight582.62 g/mol
Exact Mass582.27
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C28H37F3N4O6/c1-16(2)21(23(36)28(29,30)31)32-25(38)20-6-5-11-35(20)27(40)22(17(3)4)33-24(37)18-7-9-19(10-8-18)26(39)34-12-14-41-15-13-34/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,32,38)(H,33,37)/t20-,21?,22-/m0/s1
InChIKeyLQGHMHYZDKFGRN-NHNZYLEHSA-N
XLogP2.18
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 10415869) is (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is LQGHMHYZDKFGRN-NHNZYLEHSA-N. The full InChI is InChI=1S/C28H37F3N4O6/c1-16(2)21(23(36)28(29,30)31)32-25(38)20-6-5-11-35(20)27(40)22(17(3)4)33-24(37)18-7-9-19(10-8-18)26(39)34-12-14-41-15-13-34/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,32,38)(H,33,37)/t20-,21?,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 582.62 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10415869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).