(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H58F3N9O10S — CID 162662813

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIInChI=1S/C50H58F3N9O10S/c1-30-44(73-29-59-30)33-7-5-31(6-8-33)23-56-46(66)39-21-35(63)25-62(39)48(68)45(49(2,3)4)60-41(65)26-70-20-19-69-18-15-54-40(64)27-71-37-22-38-43(55-24-37)42(58-28-57-38)32-13-16-61(17-14-32)47(67)34-9-11-36(12-10-34)72-50(51,52)53/h5-12,22,24,28-29,32,35,39,45,63H,13-21,23,25-27H2,1-4H3,(H,54,64)(H,56,66)(H,60,65)/t35-,39+,45-/m1/s1
InChIKeyGHTMDZMLIMLRHJ-TZEXNLEWSA-N
MW1034.13 g/mol
LogP4.71
Rot. Bonds20

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162662813) has the molecular formula C50H58F3N9O10S and a molecular weight of 1034.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162662813
Molecular FormulaC50H58F3N9O10S
Molecular Weight1034.13 g/mol
Exact Mass1033.40
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIInChI=1S/C50H58F3N9O10S/c1-30-44(73-29-59-30)33-7-5-31(6-8-33)23-56-46(66)39-21-35(63)25-62(39)48(68)45(49(2,3)4)60-41(65)26-70-20-19-69-18-15-54-40(64)27-71-37-22-38-43(55-24-37)42(58-28-57-38)32-13-16-61(17-14-32)47(67)34-9-11-36(12-10-34)72-50(51,52)53/h5-12,22,24,28-29,32,35,39,45,63H,13-21,23,25-27H2,1-4H3,(H,54,64)(H,56,66)(H,60,65)/t35-,39+,45-/m1/s1
InChIKeyGHTMDZMLIMLRHJ-TZEXNLEWSA-N
XLogP4.71
TPSA236.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.13
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162662813) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GHTMDZMLIMLRHJ-TZEXNLEWSA-N. The full InChI is InChI=1S/C50H58F3N9O10S/c1-30-44(73-29-59-30)33-7-5-31(6-8-33)23-56-46(66)39-21-35(63)25-62(39)48(68)45(49(2,3)4)60-41(65)26-70-20-19-69-18-15-54-40(64)27-71-37-22-38-43(55-24-37)42(58-28-57-38)32-13-16-61(17-14-32)47(67)34-9-11-36(12-10-34)72-50(51,52)53/h5-12,22,24,28-29,32,35,39,45,63H,13-21,23,25-27H2,1-4H3,(H,54,64)(H,56,66)(H,60,65)/t35-,39+,45-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1034.13 g/mol, XLogP of 4.71, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[[2-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162662813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).