(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide

C20H21F3N4O5 — CID 87814749

IUPAC(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C20H21F3N4O5/c1-10(24)18(30)25-9-16(28)27-6-2-3-14(27)19(31)26-11-4-5-12-13(20(21,22)23)8-17(29)32-15(12)7-11/h4-5,7-8,10,14H,2-3,6,9,24H2,1H3,(H,25,30)(H,26,31)/t10-,14-/m0/s1
InChIKeyUVFGJDFMYWAOMU-HZMBPMFUSA-N
MW454.41 g/mol
LogP1.20
Rot. Bonds5

About (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide (PubChem CID 87814749) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
PubChem CID87814749
Molecular FormulaC20H21F3N4O5
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C20H21F3N4O5/c1-10(24)18(30)25-9-16(28)27-6-2-3-14(27)19(31)26-11-4-5-12-13(20(21,22)23)8-17(29)32-15(12)7-11/h4-5,7-8,10,14H,2-3,6,9,24H2,1H3,(H,25,30)(H,26,31)/t10-,14-/m0/s1
InChIKeyUVFGJDFMYWAOMU-HZMBPMFUSA-N
XLogP1.20
TPSA134.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide (CID 87814749) is (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide is C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is UVFGJDFMYWAOMU-HZMBPMFUSA-N. The full InChI is InChI=1S/C20H21F3N4O5/c1-10(24)18(30)25-9-16(28)27-6-2-3-14(27)19(31)26-11-4-5-12-13(20(21,22)23)8-17(29)32-15(12)7-11/h4-5,7-8,10,14H,2-3,6,9,24H2,1H3,(H,25,30)(H,26,31)/t10-,14-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87814749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).