(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H37F2N5O5 — CID 169193250

IUPAC(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1CC(F)(F)C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1Oc3ccccc3NC1=O)C2(C)C
InChIInChI=1S/C30H37F2N5O5/c1-28(2,3)23(36-24(38)15-11-30(31,32)12-15)27(41)37-14-17-21(29(17,4)5)22(37)26(40)34-16(13-33)10-20-25(39)35-18-8-6-7-9-19(18)42-20/h6-9,15-17,20-23H,10-12,14H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t16?,17-,20?,21-,22-,23+/m0/s1
InChIKeyDFRMJJPILFHPAQ-MTDWBRBYSA-N
MW585.65 g/mol
LogP2.84
Rot. Bonds7

About (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193250) has the molecular formula C30H37F2N5O5 and a molecular weight of 585.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193250
Molecular FormulaC30H37F2N5O5
Molecular Weight585.65 g/mol
Exact Mass585.28
IUPAC Name(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1CC(F)(F)C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1Oc3ccccc3NC1=O)C2(C)C
InChIInChI=1S/C30H37F2N5O5/c1-28(2,3)23(36-24(38)15-11-30(31,32)12-15)27(41)37-14-17-21(29(17,4)5)22(37)26(40)34-16(13-33)10-20-25(39)35-18-8-6-7-9-19(18)42-20/h6-9,15-17,20-23H,10-12,14H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t16?,17-,20?,21-,22-,23+/m0/s1
InChIKeyDFRMJJPILFHPAQ-MTDWBRBYSA-N
XLogP2.84
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-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-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193250) is (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C1CC(F)(F)C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1Oc3ccccc3NC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DFRMJJPILFHPAQ-MTDWBRBYSA-N. The full InChI is InChI=1S/C30H37F2N5O5/c1-28(2,3)23(36-24(38)15-11-30(31,32)12-15)27(41)37-14-17-21(29(17,4)5)22(37)26(40)34-16(13-33)10-20-25(39)35-18-8-6-7-9-19(18)42-20/h6-9,15-17,20-23H,10-12,14H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t16?,17-,20?,21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 585.65 g/mol, XLogP of 2.84, 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-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).