tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate

C39H51F3N4O6 — CID 162575385

IUPACtert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCCCOc1ccc(CCc2ccc(C3=CCCCO/C([C@@H]4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N\3)cc2C(F)(F)F)cc1
InChIInChI=1S/C39H51F3N4O6/c1-8-23-49-29-20-15-26(16-21-29)14-17-27-18-19-28(25-30(27)39(40,41)42)31-12-9-10-24-50-33(43-31)32-13-11-22-46(32)34(44-35(47)51-37(2,3)4)45-36(48)52-38(5,6)7/h12,15-16,18-21,25,32H,8-11,13-14,17,22-24H2,1-7H3,(H,44,45,47,48)/b31-12?,43-33-/t32-/m0/s1
InChIKeyLBLGCEJDMDRYGH-QIXVTZGMSA-N
MW728.85 g/mol
LogP9.11
Rot. Bonds8

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 162575385) has the molecular formula C39H51F3N4O6 and a molecular weight of 728.85 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
PubChem CID162575385
Molecular FormulaC39H51F3N4O6
Molecular Weight728.85 g/mol
Exact Mass728.38
IUPAC Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCCCOc1ccc(CCc2ccc(C3=CCCCO/C([C@@H]4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N\3)cc2C(F)(F)F)cc1
InChIInChI=1S/C39H51F3N4O6/c1-8-23-49-29-20-15-26(16-21-29)14-17-27-18-19-28(25-30(27)39(40,41)42)31-12-9-10-24-50-33(43-31)32-13-11-22-46(32)34(44-35(47)51-37(2,3)4)45-36(48)52-38(5,6)7/h12,15-16,18-21,25,32H,8-11,13-14,17,22-24H2,1-7H3,(H,44,45,47,48)/b31-12?,43-33-/t32-/m0/s1
InChIKeyLBLGCEJDMDRYGH-QIXVTZGMSA-N
XLogP9.11
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 162575385) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate is CCCOc1ccc(CCc2ccc(C3=CCCCO/C([C@@H]4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N\3)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The InChIKey is LBLGCEJDMDRYGH-QIXVTZGMSA-N. The full InChI is InChI=1S/C39H51F3N4O6/c1-8-23-49-29-20-15-26(16-21-29)14-17-27-18-19-28(25-30(27)39(40,41)42)31-12-9-10-24-50-33(43-31)32-13-11-22-46(32)34(44-35(47)51-37(2,3)4)45-36(48)52-38(5,6)7/h12,15-16,18-21,25,32H,8-11,13-14,17,22-24H2,1-7H3,(H,44,45,47,48)/b31-12?,43-33-/t32-/m0/s1.
What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 728.85 g/mol, XLogP of 9.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 162575385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).