(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H58F3N7O9S — CID 134481453

IUPAC(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1
InChIInChI=1S/C50H58F3N7O9S/c1-30(32-6-8-33(9-7-32)44-31(2)56-29-70-44)57-46(63)42-24-36(61)27-60(42)48(64)45(49(3,4)5)59-43(62)28-68-19-18-66-15-14-65-16-17-67-20-21-69-47-39(50(51,52)53)22-35(25-55-47)34-10-11-37-38-26-54-13-12-40(38)58-41(37)23-34/h6-13,22-23,25-26,29-30,36,42,45,58,61H,14-21,24,27-28H2,1-5H3,(H,57,63)(H,59,62)/t30?,36-,42+,45?/m1/s1
InChIKeyXTNPWCQVYXFDQZ-ZUAZZEJISA-N
MW990.11 g/mol
LogP7.04
Rot. Bonds22

About (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134481453) has the molecular formula C50H58F3N7O9S and a molecular weight of 990.11 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID134481453
Molecular FormulaC50H58F3N7O9S
Molecular Weight990.11 g/mol
Exact Mass989.40
IUPAC Name(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1
InChIInChI=1S/C50H58F3N7O9S/c1-30(32-6-8-33(9-7-32)44-31(2)56-29-70-44)57-46(63)42-24-36(61)27-60(42)48(64)45(49(3,4)5)59-43(62)28-68-19-18-66-15-14-65-16-17-67-20-21-69-47-39(50(51,52)53)22-35(25-55-47)34-10-11-37-38-26-54-13-12-40(38)58-41(37)23-34/h6-13,22-23,25-26,29-30,36,42,45,58,61H,14-21,24,27-28H2,1-5H3,(H,57,63)(H,59,62)/t30?,36-,42+,45?/m1/s1
InChIKeyXTNPWCQVYXFDQZ-ZUAZZEJISA-N
XLogP7.04
TPSA199.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.11
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134481453) is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XTNPWCQVYXFDQZ-ZUAZZEJISA-N. The full InChI is InChI=1S/C50H58F3N7O9S/c1-30(32-6-8-33(9-7-32)44-31(2)56-29-70-44)57-46(63)42-24-36(61)27-60(42)48(64)45(49(3,4)5)59-43(62)28-68-19-18-66-15-14-65-16-17-67-20-21-69-47-39(50(51,52)53)22-35(25-55-47)34-10-11-37-38-26-54-13-12-40(38)58-41(37)23-34/h6-13,22-23,25-26,29-30,36,42,45,58,61H,14-21,24,27-28H2,1-5H3,(H,57,63)(H,59,62)/t30?,36-,42+,45?/m1/s1.
What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 990.11 g/mol, XLogP of 7.04, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134481453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).