tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C43H53F3N4O7 — CID 58375909

IUPACtert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C43H53F3N4O7/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3/t32-,42?/m1/s1
InChIKeyKZDRQCSTOPCEIS-JYQLQLLISA-N
MW794.91 g/mol
LogP8.69
Rot. Bonds11

About tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58375909) has the molecular formula C43H53F3N4O7 and a molecular weight of 794.91 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID58375909
Molecular FormulaC43H53F3N4O7
Molecular Weight794.91 g/mol
Exact Mass794.39
IUPAC Nametert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C43H53F3N4O7/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3/t32-,42?/m1/s1
InChIKeyKZDRQCSTOPCEIS-JYQLQLLISA-N
XLogP8.69
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 58375909) is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is KZDRQCSTOPCEIS-JYQLQLLISA-N. The full InChI is InChI=1S/C43H53F3N4O7/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3/t32-,42?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 794.91 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58375909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).