N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide

C30H29F3N4O5 — CID 66644667

IUPACN-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cccc(C(F)(F)F)c1CN1C(=O)CCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C30H29F3N4O5/c1-42-25-12-7-11-22(30(31,32)33)21(25)18-37-24(13-14-26(37)38)28(40)36-23(16-19-8-3-2-4-9-19)27(39)29(41)35-17-20-10-5-6-15-34-20/h2-12,15,23-24H,13-14,16-18H2,1H3,(H,35,41)(H,36,40)/t23-,24?/m0/s1
InChIKeyKBQVFQAKOHFRPR-UXMRNZNESA-N
MW582.58 g/mol
LogP3.21
Rot. Bonds11

About N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 66644667) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID66644667
Molecular FormulaC30H29F3N4O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC NameN-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cccc(C(F)(F)F)c1CN1C(=O)CCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C30H29F3N4O5/c1-42-25-12-7-11-22(30(31,32)33)21(25)18-37-24(13-14-26(37)38)28(40)36-23(16-19-8-3-2-4-9-19)27(39)29(41)35-17-20-10-5-6-15-34-20/h2-12,15,23-24H,13-14,16-18H2,1H3,(H,35,41)(H,36,40)/t23-,24?/m0/s1
InChIKeyKBQVFQAKOHFRPR-UXMRNZNESA-N
XLogP3.21
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 66644667) is N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide is COc1cccc(C(F)(F)F)c1CN1C(=O)CCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1.
What is the InChIKey of N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is KBQVFQAKOHFRPR-UXMRNZNESA-N. The full InChI is InChI=1S/C30H29F3N4O5/c1-42-25-12-7-11-22(30(31,32)33)21(25)18-37-24(13-14-26(37)38)28(40)36-23(16-19-8-3-2-4-9-19)27(39)29(41)35-17-20-10-5-6-15-34-20/h2-12,15,23-24H,13-14,16-18H2,1H3,(H,35,41)(H,36,40)/t23-,24?/m0/s1.
What are the key properties of N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).