3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid

C26H33F3N4O7 — CID 138583885

IUPAC3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid
SMILESCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NCCC(=O)O)cc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C26H33F3N4O7/c1-4-17(21(36)26(27,28)29)31-24(39)18-6-5-13-33(18)25(40)20(14(2)3)32-23(38)16-9-7-15(8-10-16)22(37)30-12-11-19(34)35/h7-10,14,17-18,20H,4-6,11-13H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17?,18-,20?/m0/s1
InChIKeyQRSAFXINBIQAOX-FDYSRKEFSA-N
MW570.57 g/mol
LogP1.66
Rot. Bonds12

About 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid

3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid (PubChem CID 138583885) has the molecular formula C26H33F3N4O7 and a molecular weight of 570.57 g/mol. Its IUPAC name is 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid
PubChem CID138583885
Molecular FormulaC26H33F3N4O7
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Name3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid
SMILESCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NCCC(=O)O)cc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C26H33F3N4O7/c1-4-17(21(36)26(27,28)29)31-24(39)18-6-5-13-33(18)25(40)20(14(2)3)32-23(38)16-9-7-15(8-10-16)22(37)30-12-11-19(34)35/h7-10,14,17-18,20H,4-6,11-13H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17?,18-,20?/m0/s1
InChIKeyQRSAFXINBIQAOX-FDYSRKEFSA-N
XLogP1.66
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

US10414797, Example 16
CID 135370401
Mdl 101146
CID 46936357
1-{3-Methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carboxylic acid (3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)-amide
CID 5289347
Ac-N(Bn)Gly-Val-Pro-Val-CF3
CID 73351831
(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73354820
(S)-2-[[(2S,3R)-1-[(S)-2-(Benzoylamino)-6-guanidinohexanoyl]-3-methyl-4-[(Z)-ethylidene]-2-pyrrolidinyl]carbonylamino]-4-methylpentanoic acid
CID 23625391
Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carbonyl)-amino]-1-trifluoromethyl-but-1-enyl ester
CID 10054689
Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carbonyl)-amino]-1-pentafluoroethyl-but-1-enyl ester
CID 10349541
(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
L-Prolinamide, N-(4-(4-morpholinylcarbonyl)benzoyl)-L-valyl-N-(3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl)-
CID 10439034
(2S)-N-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 10747107
N-{(S)-2-Methyl-1-[(S)-2-(3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-terephthalamic acid
CID 44360133

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid (CID 138583885) is 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid is CCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NCCC(=O)O)cc1)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid?
The InChIKey is QRSAFXINBIQAOX-FDYSRKEFSA-N. The full InChI is InChI=1S/C26H33F3N4O7/c1-4-17(21(36)26(27,28)29)31-24(39)18-6-5-13-33(18)25(40)20(14(2)3)32-23(38)16-9-7-15(8-10-16)22(37)30-12-11-19(34)35/h7-10,14,17-18,20H,4-6,11-13H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17?,18-,20?/m0/s1.
What are the key properties of 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid has a molecular weight of 570.57 g/mol, XLogP of 1.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 138583885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).