(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H36F3N5O6 — CID 169193205

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCN1C(=O)[C@H](C[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)Oc2ccccc21
InChIInChI=1S/C28H36F3N5O6/c1-26(2,3)20(34-25(41)28(29,30)31)24(40)36-12-13-18(27(13,4)5)19(36)22(38)33-14(21(32)37)11-17-23(39)35(6)15-9-7-8-10-16(15)42-17/h7-10,13-14,17-20H,11-12H2,1-6H3,(H2,32,37)(H,33,38)(H,34,41)/t13-,14-,17-,18-,19-,20+/m0/s1
InChIKeyLMBBAQIUSKXYEI-XALOUDCRSA-N
MW595.62 g/mol
LogP1.35
Rot. Bonds7

About (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193205) has the molecular formula C28H36F3N5O6 and a molecular weight of 595.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193205
Molecular FormulaC28H36F3N5O6
Molecular Weight595.62 g/mol
Exact Mass595.26
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCN1C(=O)[C@H](C[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)Oc2ccccc21
InChIInChI=1S/C28H36F3N5O6/c1-26(2,3)20(34-25(41)28(29,30)31)24(40)36-12-13-18(27(13,4)5)19(36)22(38)33-14(21(32)37)11-17-23(39)35(6)15-9-7-8-10-16(15)42-17/h7-10,13-14,17-20H,11-12H2,1-6H3,(H2,32,37)(H,33,38)(H,34,41)/t13-,14-,17-,18-,19-,20+/m0/s1
InChIKeyLMBBAQIUSKXYEI-XALOUDCRSA-N
XLogP1.35
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193205) is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN1C(=O)[C@H](C[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)Oc2ccccc21.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LMBBAQIUSKXYEI-XALOUDCRSA-N. The full InChI is InChI=1S/C28H36F3N5O6/c1-26(2,3)20(34-25(41)28(29,30)31)24(40)36-12-13-18(27(13,4)5)19(36)22(38)33-14(21(32)37)11-17-23(39)35(6)15-9-7-8-10-16(15)42-17/h7-10,13-14,17-20H,11-12H2,1-6H3,(H2,32,37)(H,33,38)(H,34,41)/t13-,14-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).