tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid

C64H82F2N4O14S2 — CID 157307967

IUPACtert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C34H45FN2O7S.C30H37FN2O7S/c1-34(2,3)44-30(38)11-7-10-20-42-19-9-6-8-18-37(45(5,40)41)28-22-29-27(21-26(28)23-12-13-23)31(33(39)36-4)32(43-29)24-14-16-25(35)17-15-24;1-32-30(36)28-24-18-23(20-9-10-20)25(19-26(24)40-29(28)21-11-13-22(31)14-12-21)33(41(2,37)38)15-5-3-6-16-39-17-7-4-8-27(34)35/h14-17,21-23H,6-13,18-20H2,1-5H3,(H,36,39);11-14,18-20H,3-10,15-17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyBCSDEZOEWBFAMI-UHFFFAOYSA-N
MW1233.50 g/mol
LogP12.62
Rot. Bonds32

About tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid

tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid (PubChem CID 157307967) has the molecular formula C64H82F2N4O14S2 and a molecular weight of 1233.50 g/mol. Its IUPAC name is tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid.

Molecular Properties

Compound Nametert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid
PubChem CID157307967
Molecular FormulaC64H82F2N4O14S2
Molecular Weight1233.50 g/mol
Exact Mass1232.52
IUPAC Nametert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C34H45FN2O7S.C30H37FN2O7S/c1-34(2,3)44-30(38)11-7-10-20-42-19-9-6-8-18-37(45(5,40)41)28-22-29-27(21-26(28)23-12-13-23)31(33(39)36-4)32(43-29)24-14-16-25(35)17-15-24;1-32-30(36)28-24-18-23(20-9-10-20)25(19-26(24)40-29(28)21-11-13-22(31)14-12-21)33(41(2,37)38)15-5-3-6-16-39-17-7-4-8-27(34)35/h14-17,21-23H,6-13,18-20H2,1-5H3,(H,36,39);11-14,18-20H,3-10,15-17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyBCSDEZOEWBFAMI-UHFFFAOYSA-N
XLogP12.62
TPSA241.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.50
LogP ≤ 512.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid with MolForge

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Related Compounds

2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
CID 134275201
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid
CID 139322909
5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 122573387
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid
CID 139298299
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
CID 122573336
methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
CID 122582610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid?
The IUPAC name of tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid (CID 157307967) is tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid.
What is the SMILES notation for tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid?
The canonical SMILES for tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid?
The InChIKey is BCSDEZOEWBFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O7S.C30H37FN2O7S/c1-34(2,3)44-30(38)11-7-10-20-42-19-9-6-8-18-37(45(5,40)41)28-22-29-27(21-26(28)23-12-13-23)31(33(39)36-4)32(43-29)24-14-16-25(35)17-15-24;1-32-30(36)28-24-18-23(20-9-10-20)25(19-26(24)40-29(28)21-11-13-22(31)14-12-21)33(41(2,37)38)15-5-3-6-16-39-17-7-4-8-27(34)35/h14-17,21-23H,6-13,18-20H2,1-5H3,(H,36,39);11-14,18-20H,3-10,15-17H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid?
tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid has a molecular weight of 1233.50 g/mol, XLogP of 12.62, 32 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid is sourced from PubChem (CID 157307967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).