3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide

About 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide

3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide (PubChem CID 167424840) has the molecular formula C26H36F3N5O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide
PubChem CID	167424840
Molecular Formula	C26H36F3N5O5
Molecular Weight	555.60 g/mol
Exact Mass	555.27
IUPAC Name	3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide
SMILES	CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(CC3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O
InChI	InChI=1S/C26H36F3N5O5/c1-24(2,3)18(33-23(39)26(27,28)29)21(37)34-11-15-12-4-6-13(7-5-12)17(15)25(34,22(31)38)16(19(30)35)10-14-8-9-32-20(14)36/h4,6,12-18H,5,7-11H2,1-3H3,(H2,30,35)(H2,31,38)(H,32,36)(H,33,39)/t12?,13?,14-,15?,16-,17?,18-,25?/m1/s1
InChIKey	GGMDOSLOCWYLNT-BYKJVVSGSA-N
XLogP	0.60
TPSA	164.69 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide?

The IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide (CID 167424840) is 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide.

What is the SMILES notation for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide?

The canonical SMILES for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(CC3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O.

What is the InChIKey of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide?

The InChIKey is GGMDOSLOCWYLNT-BYKJVVSGSA-N. The full InChI is InChI=1S/C26H36F3N5O5/c1-24(2,3)18(33-23(39)26(27,28)29)21(37)34-11-15-12-4-6-13(7-5-12)17(15)25(34,22(31)38)16(19(30)35)10-14-8-9-32-20(14)36/h4,6,12-18H,5,7-11H2,1-3H3,(H2,30,35)(H2,31,38)(H,32,36)(H,33,39)/t12?,13?,14-,15?,16-,17?,18-,25?/m1/s1.

What are the key properties of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide?

3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide is sourced from PubChem (CID 167424840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).