2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid

C26H34F3N5O7 — CID 67823962

IUPAC2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)C(N)(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C26H34F3N5O7/c1-13(2)19(33-24(41)32-16-9-7-15(8-10-16)21(38)31-12-18(35)36)22(39)34-11-5-6-17(34)20(37)25(30,14(3)4)23(40)26(27,28)29/h7-10,13-14,17,19H,5-6,11-12,30H2,1-4H3,(H,31,38)(H,35,36)(H2,32,33,41)/t17-,19-,25?/m0/s1
InChIKeyYGXCHXKGRNPNFU-QLQJMHCHSA-N
MW585.58 g/mol
LogP1.69
Rot. Bonds11

About 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid

2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 67823962) has the molecular formula C26H34F3N5O7 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
PubChem CID67823962
Molecular FormulaC26H34F3N5O7
Molecular Weight585.58 g/mol
Exact Mass585.24
IUPAC Name2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)C(N)(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C26H34F3N5O7/c1-13(2)19(33-24(41)32-16-9-7-15(8-10-16)21(38)31-12-18(35)36)22(39)34-11-5-6-17(34)20(37)25(30,14(3)4)23(40)26(27,28)29/h7-10,13-14,17,19H,5-6,11-12,30H2,1-4H3,(H,31,38)(H,35,36)(H2,32,33,41)/t17-,19-,25?/m0/s1
InChIKeyYGXCHXKGRNPNFU-QLQJMHCHSA-N
XLogP1.69
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid (CID 67823962) is 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid is CC(C)[C@H](NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)C(N)(C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is YGXCHXKGRNPNFU-QLQJMHCHSA-N. The full InChI is InChI=1S/C26H34F3N5O7/c1-13(2)19(33-24(41)32-16-9-7-15(8-10-16)21(38)31-12-18(35)36)22(39)34-11-5-6-17(34)20(37)25(30,14(3)4)23(40)26(27,28)29/h7-10,13-14,17,19H,5-6,11-12,30H2,1-4H3,(H,31,38)(H,35,36)(H2,32,33,41)/t17-,19-,25?/m0/s1.
What are the key properties of 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid?
2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 585.58 g/mol, XLogP of 1.69, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 67823962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).