[(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C31H44F3N5O7 — CID 68747355

IUPAC[(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)[C@@H](NC(=O)O)C(C)C)C3)cc21
InChIInChI=1S/C31H44F3N5O7/c1-8-24(40)35-11-13-38-22-14-20(21(31(32,33)34)15-23(22)46-30(6,7)28(38)43)26(41)39(18(4)5)19-10-9-12-37(16-19)27(42)25(17(2)3)36-29(44)45/h14-15,17-19,25,36H,8-13,16H2,1-7H3,(H,35,40)(H,44,45)/t19-,25+/m1/s1
InChIKeyJNAZNEIFJAMZPR-CLOONOSVSA-N
MW655.72 g/mol
LogP3.87
Rot. Bonds10

About [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68747355) has the molecular formula C31H44F3N5O7 and a molecular weight of 655.72 g/mol. Its IUPAC name is [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68747355
Molecular FormulaC31H44F3N5O7
Molecular Weight655.72 g/mol
Exact Mass655.32
IUPAC Name[(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)[C@@H](NC(=O)O)C(C)C)C3)cc21
InChIInChI=1S/C31H44F3N5O7/c1-8-24(40)35-11-13-38-22-14-20(21(31(32,33)34)15-23(22)46-30(6,7)28(38)43)26(41)39(18(4)5)19-10-9-12-37(16-19)27(42)25(17(2)3)36-29(44)45/h14-15,17-19,25,36H,8-13,16H2,1-7H3,(H,35,40)(H,44,45)/t19-,25+/m1/s1
InChIKeyJNAZNEIFJAMZPR-CLOONOSVSA-N
XLogP3.87
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.72
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68747355) is [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)[C@@H](NC(=O)O)C(C)C)C3)cc21.
What is the InChIKey of [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is JNAZNEIFJAMZPR-CLOONOSVSA-N. The full InChI is InChI=1S/C31H44F3N5O7/c1-8-24(40)35-11-13-38-22-14-20(21(31(32,33)34)15-23(22)46-30(6,7)28(38)43)26(41)39(18(4)5)19-10-9-12-37(16-19)27(42)25(17(2)3)36-29(44)45/h14-15,17-19,25,36H,8-13,16H2,1-7H3,(H,35,40)(H,44,45)/t19-,25+/m1/s1.
What are the key properties of [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 655.72 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68747355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).