(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid

C30H35F3N4O6 — CID 67332409

IUPAC(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(Cc3ccccc3)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C30H35F3N4O6/c1-4-25(38)34-12-14-36-23-15-21(22(30(31,32)33)16-24(23)43-29(2,3)27(36)40)26(39)37(17-19-9-6-5-7-10-19)20-11-8-13-35(18-20)28(41)42/h5-7,9-10,15-16,20H,4,8,11-14,17-18H2,1-3H3,(H,34,38)(H,41,42)/t20-/m1/s1
InChIKeyMFKWASMUTONGKT-HXUWFJFHSA-N
MW604.63 g/mol
LogP4.52
Rot. Bonds8

About (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid

(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67332409) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID67332409
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Name(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(Cc3ccccc3)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C30H35F3N4O6/c1-4-25(38)34-12-14-36-23-15-21(22(30(31,32)33)16-24(23)43-29(2,3)27(36)40)26(39)37(17-19-9-6-5-7-10-19)20-11-8-13-35(18-20)28(41)42/h5-7,9-10,15-16,20H,4,8,11-14,17-18H2,1-3H3,(H,34,38)(H,41,42)/t20-/m1/s1
InChIKeyMFKWASMUTONGKT-HXUWFJFHSA-N
XLogP4.52
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid (CID 67332409) is (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(Cc3ccccc3)[C@@H]3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is MFKWASMUTONGKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35F3N4O6/c1-4-25(38)34-12-14-36-23-15-21(22(30(31,32)33)16-24(23)43-29(2,3)27(36)40)26(39)37(17-19-9-6-5-7-10-19)20-11-8-13-35(18-20)28(41)42/h5-7,9-10,15-16,20H,4,8,11-14,17-18H2,1-3H3,(H,34,38)(H,41,42)/t20-/m1/s1.
What are the key properties of (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?
(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 604.63 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67332409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).