(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H40FN5O7 — CID 169193291

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N(C)[C@@H](C[C@@H]1Oc3ccc(F)cc3NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C30H40FN5O7/c1-14(2)23(34-26(38)15-8-9-42-13-15)28(40)36-12-17-22(30(17,3)4)24(36)29(41)35(5)19(25(32)37)11-21-27(39)33-18-10-16(31)6-7-20(18)43-21/h6-7,10,14-15,17,19,21-24H,8-9,11-13H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)/t15-,17+,19+,21+,22+,23+,24+/m1/s1
InChIKeyYFXJZXCYRPKJPJ-GYIJVYQKSA-N
MW601.68 g/mol
LogP0.89
Rot. Bonds9

About (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193291) has the molecular formula C30H40FN5O7 and a molecular weight of 601.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193291
Molecular FormulaC30H40FN5O7
Molecular Weight601.68 g/mol
Exact Mass601.29
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N(C)[C@@H](C[C@@H]1Oc3ccc(F)cc3NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C30H40FN5O7/c1-14(2)23(34-26(38)15-8-9-42-13-15)28(40)36-12-17-22(30(17,3)4)24(36)29(41)35(5)19(25(32)37)11-21-27(39)33-18-10-16(31)6-7-20(18)43-21/h6-7,10,14-15,17,19,21-24H,8-9,11-13H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)/t15-,17+,19+,21+,22+,23+,24+/m1/s1
InChIKeyYFXJZXCYRPKJPJ-GYIJVYQKSA-N
XLogP0.89
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-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)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193291) is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N(C)[C@@H](C[C@@H]1Oc3ccc(F)cc3NC1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YFXJZXCYRPKJPJ-GYIJVYQKSA-N. The full InChI is InChI=1S/C30H40FN5O7/c1-14(2)23(34-26(38)15-8-9-42-13-15)28(40)36-12-17-22(30(17,3)4)24(36)29(41)35(5)19(25(32)37)11-21-27(39)33-18-10-16(31)6-7-20(18)43-21/h6-7,10,14-15,17,19,21-24H,8-9,11-13H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)/t15-,17+,19+,21+,22+,23+,24+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).