(4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H51F3N8O5S — CID 155148438

IUPAC(4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N[C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C46H51F3N8O5S/c1-26(29-10-12-30(13-11-29)39-28(3)52-25-63-39)53-43(60)38-21-35(58)24-57(38)44(61)40(45(4,5)6)55-41-37(56-14-16-62-17-15-56)19-32(22-51-41)36-20-34(23-50-27(36)2)54-42(59)31-8-7-9-33(18-31)46(47,48)49/h7-13,18-20,22-23,25-26,35,38,40,58H,14-17,21,24H2,1-6H3,(H,51,55)(H,53,60)(H,54,59)/t26-,35+,38?,40+/m0/s1
InChIKeyBEYXPKAXBNBZNX-YXNLNMCVSA-N
MW885.03 g/mol
LogP7.66
Rot. Bonds11

About (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155148438) has the molecular formula C46H51F3N8O5S and a molecular weight of 885.03 g/mol. Its IUPAC name is (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155148438
Molecular FormulaC46H51F3N8O5S
Molecular Weight885.03 g/mol
Exact Mass884.37
IUPAC Name(4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N[C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C46H51F3N8O5S/c1-26(29-10-12-30(13-11-29)39-28(3)52-25-63-39)53-43(60)38-21-35(58)24-57(38)44(61)40(45(4,5)6)55-41-37(56-14-16-62-17-15-56)19-32(22-51-41)36-20-34(23-50-27(36)2)54-42(59)31-8-7-9-33(18-31)46(47,48)49/h7-13,18-20,22-23,25-26,35,38,40,58H,14-17,21,24H2,1-6H3,(H,51,55)(H,53,60)(H,54,59)/t26-,35+,38?,40+/m0/s1
InChIKeyBEYXPKAXBNBZNX-YXNLNMCVSA-N
XLogP7.66
TPSA161.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.03
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide 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 (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155148438) is (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N[C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1.
What is the InChIKey of (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BEYXPKAXBNBZNX-YXNLNMCVSA-N. The full InChI is InChI=1S/C46H51F3N8O5S/c1-26(29-10-12-30(13-11-29)39-28(3)52-25-63-39)53-43(60)38-21-35(58)24-57(38)44(61)40(45(4,5)6)55-41-37(56-14-16-62-17-15-56)19-32(22-51-41)36-20-34(23-50-27(36)2)54-42(59)31-8-7-9-33(18-31)46(47,48)49/h7-13,18-20,22-23,25-26,35,38,40,58H,14-17,21,24H2,1-6H3,(H,51,55)(H,53,60)(H,54,59)/t26-,35+,38?,40+/m0/s1.
What are the key properties of (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 885.03 g/mol, XLogP of 7.66, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-3,3-dimethyl-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155148438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).