tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C35H53F3N4O6 — CID 131981599

IUPACtert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(OCCCCOC)c(C(F)(F)F)c1
InChIInChI=1S/C35H53F3N4O6/c1-11-23(3)29(39-26(12-2)24-17-18-28(25(22-24)35(36,37)38)46-21-14-13-20-45-10)27-16-15-19-42(27)30(40-31(43)47-33(4,5)6)41-32(44)48-34(7,8)9/h12,17-18,22-23,27H,11,13-16,19-21H2,1-10H3,(H,40,41,43,44)/b26-12-,39-29-
InChIKeyXZMJIOZNYRWPCB-MSFVFMTJSA-N
MW682.82 g/mol
LogP8.64
Rot. Bonds11

About tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 131981599) has the molecular formula C35H53F3N4O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID131981599
Molecular FormulaC35H53F3N4O6
Molecular Weight682.82 g/mol
Exact Mass682.39
IUPAC Nametert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(OCCCCOC)c(C(F)(F)F)c1
InChIInChI=1S/C35H53F3N4O6/c1-11-23(3)29(39-26(12-2)24-17-18-28(25(22-24)35(36,37)38)46-21-14-13-20-45-10)27-16-15-19-42(27)30(40-31(43)47-33(4,5)6)41-32(44)48-34(7,8)9/h12,17-18,22-23,27H,11,13-16,19-21H2,1-10H3,(H,40,41,43,44)/b26-12-,39-29-
InChIKeyXZMJIOZNYRWPCB-MSFVFMTJSA-N
XLogP8.64
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 131981599) is tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is C/C=C(\N=C(\C(C)CC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(OCCCCOC)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is XZMJIOZNYRWPCB-MSFVFMTJSA-N. The full InChI is InChI=1S/C35H53F3N4O6/c1-11-23(3)29(39-26(12-2)24-17-18-28(25(22-24)35(36,37)38)46-21-14-13-20-45-10)27-16-15-19-42(27)30(40-31(43)47-33(4,5)6)41-32(44)48-34(7,8)9/h12,17-18,22-23,27H,11,13-16,19-21H2,1-10H3,(H,40,41,43,44)/b26-12-,39-29-.
What are the key properties of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 682.82 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(4-methoxybutoxy)-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 131981599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).