(2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

C44H50F3N5O4 — CID 67384546

IUPAC(2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCN2C
InChIInChI=1S/C44H50F3N5O4/c1-48(31-36-13-19-39-41(30-36)56-28-23-49(39)2)21-22-50(3)43(54)40(29-34-7-5-4-6-8-34)52(32-35-11-17-38(18-12-35)51-24-26-55-27-25-51)42(53)20-14-33-9-15-37(16-10-33)44(45,46)47/h4-20,30,40H,21-29,31-32H2,1-3H3/t40-/m0/s1
InChIKeyYTHIXMLAZNXXAN-FAIXQHPJSA-N
MW769.91 g/mol
LogP6.61
Rot. Bonds14

About (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

(2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 67384546) has the molecular formula C44H50F3N5O4 and a molecular weight of 769.91 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
PubChem CID67384546
Molecular FormulaC44H50F3N5O4
Molecular Weight769.91 g/mol
Exact Mass769.38
IUPAC Name(2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCN2C
InChIInChI=1S/C44H50F3N5O4/c1-48(31-36-13-19-39-41(30-36)56-28-23-49(39)2)21-22-50(3)43(54)40(29-34-7-5-4-6-8-34)52(32-35-11-17-38(18-12-35)51-24-26-55-27-25-51)42(53)20-14-33-9-15-37(16-10-33)44(45,46)47/h4-20,30,40H,21-29,31-32H2,1-3H3/t40-/m0/s1
InChIKeyYTHIXMLAZNXXAN-FAIXQHPJSA-N
XLogP6.61
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 67384546) is (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is CN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCN2C.
What is the InChIKey of (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The InChIKey is YTHIXMLAZNXXAN-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H50F3N5O4/c1-48(31-36-13-19-39-41(30-36)56-28-23-49(39)2)21-22-50(3)43(54)40(29-34-7-5-4-6-8-34)52(32-35-11-17-38(18-12-35)51-24-26-55-27-25-51)42(53)20-14-33-9-15-37(16-10-33)44(45,46)47/h4-20,30,40H,21-29,31-32H2,1-3H3/t40-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
(2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 769.91 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67384546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).