(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C29H34F3N5O6 — CID 166466365

IUPAC(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3ccccc3NC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H34F3N5O6/c1-28(2,3)22(36-27(42)29(30,31)32)26(41)37-12-15-13-8-9-14(10-13)20(15)21(37)25(40)35-17(23(33)38)11-19-24(39)34-16-6-4-5-7-18(16)43-19/h4-9,13-15,17,19-22H,10-12H2,1-3H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,42)/t13-,14+,15-,17+,19+,20+,21+,22-/m1/s1
InChIKeyMTBPMUMOFNGFGW-LZMVBEHCSA-N
MW605.61 g/mol
LogP1.49
Rot. Bonds7

About (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466365) has the molecular formula C29H34F3N5O6 and a molecular weight of 605.61 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID166466365
Molecular FormulaC29H34F3N5O6
Molecular Weight605.61 g/mol
Exact Mass605.25
IUPAC Name(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3ccccc3NC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H34F3N5O6/c1-28(2,3)22(36-27(42)29(30,31)32)26(41)37-12-15-13-8-9-14(10-13)20(15)21(37)25(40)35-17(23(33)38)11-19-24(39)34-16-6-4-5-7-18(16)43-19/h4-9,13-15,17,19-22H,10-12H2,1-3H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,42)/t13-,14+,15-,17+,19+,20+,21+,22-/m1/s1
InChIKeyMTBPMUMOFNGFGW-LZMVBEHCSA-N
XLogP1.49
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.61
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466365) is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3ccccc3NC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is MTBPMUMOFNGFGW-LZMVBEHCSA-N. The full InChI is InChI=1S/C29H34F3N5O6/c1-28(2,3)22(36-27(42)29(30,31)32)26(41)37-12-15-13-8-9-14(10-13)20(15)21(37)25(40)35-17(23(33)38)11-19-24(39)34-16-6-4-5-7-18(16)43-19/h4-9,13-15,17,19-22H,10-12H2,1-3H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,42)/t13-,14+,15-,17+,19+,20+,21+,22-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 605.61 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).