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

C40H47F3N4O7 — CID 58375873

IUPACtert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H47F3N4O7/c1-26(2)47(29-18-13-20-45(24-29)37(51)54-38(3,4)5)34(48)30-22-32-33(23-31(30)40(41,42)43)53-39(6,28-16-11-8-12-17-28)35(49)46(32)21-19-44-36(50)52-25-27-14-9-7-10-15-27/h7-12,14-17,22-23,26,29H,13,18-21,24-25H2,1-6H3,(H,44,50)/t29-,39+/m1/s1
InChIKeyBTFOGWVWNWMBQG-BIRWAASSSA-N
MW752.83 g/mol
LogP7.52
Rot. Bonds9

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

tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58375873) has the molecular formula C40H47F3N4O7 and a molecular weight of 752.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID58375873
Molecular FormulaC40H47F3N4O7
Molecular Weight752.83 g/mol
Exact Mass752.34
IUPAC Nametert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H47F3N4O7/c1-26(2)47(29-18-13-20-45(24-29)37(51)54-38(3,4)5)34(48)30-22-32-33(23-31(30)40(41,42)43)53-39(6,28-16-11-8-12-17-28)35(49)46(32)21-19-44-36(50)52-25-27-14-9-7-10-15-27/h7-12,14-17,22-23,26,29H,13,18-21,24-25H2,1-6H3,(H,44,50)/t29-,39+/m1/s1
InChIKeyBTFOGWVWNWMBQG-BIRWAASSSA-N
XLogP7.52
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-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-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 58375873) is tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is BTFOGWVWNWMBQG-BIRWAASSSA-N. The full InChI is InChI=1S/C40H47F3N4O7/c1-26(2)47(29-18-13-20-45(24-29)37(51)54-38(3,4)5)34(48)30-22-32-33(23-31(30)40(41,42)43)53-39(6,28-16-11-8-12-17-28)35(49)46(32)21-19-44-36(50)52-25-27-14-9-7-10-15-27/h7-12,14-17,22-23,26,29H,13,18-21,24-25H2,1-6H3,(H,44,50)/t29-,39+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 752.83 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58375873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).