N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

C39H46FN3O5S2 — CID 44536250

IUPACN-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(CCSC(C)(C)C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F
InChIInChI=1S/C39H46FN3O5S2/c1-39(2,3)49-23-22-43(38(45)19-17-36(44)32-13-18-37(48-4)34(40)24-32)27-29-6-11-31(12-7-29)35-16-10-30(26-42-35)25-41-21-20-28-8-14-33(15-9-28)50(5,46)47/h6-16,18,24,26,41H,17,19-23,25,27H2,1-5H3
InChIKeyHXTJWJDTMJCKAH-UHFFFAOYSA-N
MW719.95 g/mol
LogP7.16
Rot. Bonds17

About N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 44536250) has the molecular formula C39H46FN3O5S2 and a molecular weight of 719.95 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
PubChem CID44536250
Molecular FormulaC39H46FN3O5S2
Molecular Weight719.95 g/mol
Exact Mass719.29
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(CCSC(C)(C)C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F
InChIInChI=1S/C39H46FN3O5S2/c1-39(2,3)49-23-22-43(38(45)19-17-36(44)32-13-18-37(48-4)34(40)24-32)27-29-6-11-31(12-7-29)35-16-10-30(26-42-35)25-41-21-20-28-8-14-33(15-9-28)50(5,46)47/h6-16,18,24,26,41H,17,19-23,25,27H2,1-5H3
InChIKeyHXTJWJDTMJCKAH-UHFFFAOYSA-N
XLogP7.16
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (CID 44536250) is N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N(CCSC(C)(C)C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The InChIKey is HXTJWJDTMJCKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN3O5S2/c1-39(2,3)49-23-22-43(38(45)19-17-36(44)32-13-18-37(48-4)34(40)24-32)27-29-6-11-31(12-7-29)35-16-10-30(26-42-35)25-41-21-20-28-8-14-33(15-9-28)50(5,46)47/h6-16,18,24,26,41H,17,19-23,25,27H2,1-5H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 719.95 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 44536250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).