(2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

C41H41F3N4O4 — CID 67384601

IUPAC(2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc(CO)o1
InChIInChI=1S/C41H41F3N4O4/c1-46(28-35-20-21-36(29-49)52-35)24-25-47(2)40(51)38(26-31-8-4-3-5-9-31)48(27-32-11-16-33(17-12-32)37-10-6-7-23-45-37)39(50)22-15-30-13-18-34(19-14-30)41(42,43)44/h3-23,38,49H,24-29H2,1-2H3/b22-15+/t38-/m0/s1
InChIKeyRSAMEPUWLJKREG-HGSPAYDZSA-N
MW710.80 g/mol
LogP7.10
Rot. Bonds15

About (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

(2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 67384601) has the molecular formula C41H41F3N4O4 and a molecular weight of 710.80 g/mol. Its IUPAC name is (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID67384601
Molecular FormulaC41H41F3N4O4
Molecular Weight710.80 g/mol
Exact Mass710.31
IUPAC Name(2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc(CO)o1
InChIInChI=1S/C41H41F3N4O4/c1-46(28-35-20-21-36(29-49)52-35)24-25-47(2)40(51)38(26-31-8-4-3-5-9-31)48(27-32-11-16-33(17-12-32)37-10-6-7-23-45-37)39(50)22-15-30-13-18-34(19-14-30)41(42,43)44/h3-23,38,49H,24-29H2,1-2H3/b22-15+/t38-/m0/s1
InChIKeyRSAMEPUWLJKREG-HGSPAYDZSA-N
XLogP7.10
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (CID 67384601) is (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is CN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc(CO)o1.
What is the InChIKey of (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is RSAMEPUWLJKREG-HGSPAYDZSA-N. The full InChI is InChI=1S/C41H41F3N4O4/c1-46(28-35-20-21-36(29-49)52-35)24-25-47(2)40(51)38(26-31-8-4-3-5-9-31)48(27-32-11-16-33(17-12-32)37-10-6-7-23-45-37)39(50)22-15-30-13-18-34(19-14-30)41(42,43)44/h3-23,38,49H,24-29H2,1-2H3/b22-15+/t38-/m0/s1.
What are the key properties of (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
(2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 710.80 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[5-(hydroxymethyl)furan-2-yl]methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 67384601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).