tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate

C35H45F4N3O5 — CID 78037466

IUPACtert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCOc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)CC2CCCN2CC2CCCC2NC(=O)OC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C35H45F4N3O5/c1-22(16-23-11-13-26(36)18-28(23)37)19-42(32(43)24-12-14-30(46-33(38)39)31(17-24)45-5)21-27-9-7-15-41(27)20-25-8-6-10-29(25)40-34(44)47-35(2,3)4/h11-14,16-18,25,27,29,33H,6-10,15,19-21H2,1-5H3,(H,40,44)
InChIKeyDPCGDEZKBWIBTK-UHFFFAOYSA-N
MW663.75 g/mol
LogP7.28
Rot. Bonds12

About tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate

tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate (PubChem CID 78037466) has the molecular formula C35H45F4N3O5 and a molecular weight of 663.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate
PubChem CID78037466
Molecular FormulaC35H45F4N3O5
Molecular Weight663.75 g/mol
Exact Mass663.33
IUPAC Nametert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCOc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)CC2CCCN2CC2CCCC2NC(=O)OC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C35H45F4N3O5/c1-22(16-23-11-13-26(36)18-28(23)37)19-42(32(43)24-12-14-30(46-33(38)39)31(17-24)45-5)21-27-9-7-15-41(27)20-25-8-6-10-29(25)40-34(44)47-35(2,3)4/h11-14,16-18,25,27,29,33H,6-10,15,19-21H2,1-5H3,(H,40,44)
InChIKeyDPCGDEZKBWIBTK-UHFFFAOYSA-N
XLogP7.28
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate (CID 78037466) is tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate is COc1cc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)CC2CCCN2CC2CCCC2NC(=O)OC(C)(C)C)ccc1OC(F)F.
What is the InChIKey of tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate?
The InChIKey is DPCGDEZKBWIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F4N3O5/c1-22(16-23-11-13-26(36)18-28(23)37)19-42(32(43)24-12-14-30(46-33(38)39)31(17-24)45-5)21-27-9-7-15-41(27)20-25-8-6-10-29(25)40-34(44)47-35(2,3)4/h11-14,16-18,25,27,29,33H,6-10,15,19-21H2,1-5H3,(H,40,44).
What are the key properties of tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate?
tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate has a molecular weight of 663.75 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 78037466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).