tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C41H47F3N4O4S — CID 66587920

IUPACtert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCCCN(CCC)c1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H47F3N4O4S/c1-6-19-48(20-7-2)33-14-15-35(47-39(51)30-12-8-11-29(22-30)27-53-21-17-37(49)52-40(3,4)5)34(25-33)36-24-31(16-18-45-36)38(50)46-26-28-10-9-13-32(23-28)41(42,43)44/h8-16,18,22-25H,6-7,17,19-21,26-27H2,1-5H3,(H,46,50)(H,47,51)
InChIKeyRLXAXXMYKYEJKS-UHFFFAOYSA-N
MW748.91 g/mol
LogP9.54
Rot. Bonds16

About tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66587920) has the molecular formula C41H47F3N4O4S and a molecular weight of 748.91 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66587920
Molecular FormulaC41H47F3N4O4S
Molecular Weight748.91 g/mol
Exact Mass748.33
IUPAC Nametert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCCCN(CCC)c1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H47F3N4O4S/c1-6-19-48(20-7-2)33-14-15-35(47-39(51)30-12-8-11-29(22-30)27-53-21-17-37(49)52-40(3,4)5)34(25-33)36-24-31(16-18-45-36)38(50)46-26-28-10-9-13-32(23-28)41(42,43)44/h8-16,18,22-25H,6-7,17,19-21,26-27H2,1-5H3,(H,46,50)(H,47,51)
InChIKeyRLXAXXMYKYEJKS-UHFFFAOYSA-N
XLogP9.54
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66587920) is tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CCCN(CCC)c1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is RLXAXXMYKYEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N4O4S/c1-6-19-48(20-7-2)33-14-15-35(47-39(51)30-12-8-11-29(22-30)27-53-21-17-37(49)52-40(3,4)5)34(25-33)36-24-31(16-18-45-36)38(50)46-26-28-10-9-13-32(23-28)41(42,43)44/h8-16,18,22-25H,6-7,17,19-21,26-27H2,1-5H3,(H,46,50)(H,47,51).
What are the key properties of tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 748.91 g/mol, XLogP of 9.54, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66587920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).