(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H36F3N5O6 — CID 169193218

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CC(F)(F)C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3cc(F)ccc3NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C29H36F3N5O6/c1-12(2)21(36-24(39)13-9-29(31,32)10-13)27(42)37-11-15-20(28(15,3)4)22(37)26(41)35-17(23(33)38)8-19-25(40)34-16-6-5-14(30)7-18(16)43-19/h5-7,12-13,15,17,19-22H,8-11H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t15-,17-,19-,20-,21-,22-/m0/s1
InChIKeyIIAURHXEBLAHKW-PQFIYUSLSA-N
MW607.63 g/mol
LogP1.55
Rot. Bonds9

About (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193218) has the molecular formula C29H36F3N5O6 and a molecular weight of 607.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193218
Molecular FormulaC29H36F3N5O6
Molecular Weight607.63 g/mol
Exact Mass607.26
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CC(F)(F)C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3cc(F)ccc3NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C29H36F3N5O6/c1-12(2)21(36-24(39)13-9-29(31,32)10-13)27(42)37-11-15-20(28(15,3)4)22(37)26(41)35-17(23(33)38)8-19-25(40)34-16-6-5-14(30)7-18(16)43-19/h5-7,12-13,15,17,19-22H,8-11H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t15-,17-,19-,20-,21-,22-/m0/s1
InChIKeyIIAURHXEBLAHKW-PQFIYUSLSA-N
XLogP1.55
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.63
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193218) is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)C1CC(F)(F)C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3cc(F)ccc3NC1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is IIAURHXEBLAHKW-PQFIYUSLSA-N. The full InChI is InChI=1S/C29H36F3N5O6/c1-12(2)21(36-24(39)13-9-29(31,32)10-13)27(42)37-11-15-20(28(15,3)4)22(37)26(41)35-17(23(33)38)8-19-25(40)34-16-6-5-14(30)7-18(16)43-19/h5-7,12-13,15,17,19-22H,8-11H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t15-,17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).