(2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H58F3N7O9S — CID 134564318

IUPAC(2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1
InChIInChI=1S/C50H58F3N7O9S/c1-31-44(70-30-57-31)33-7-5-32(6-8-33)11-14-55-46(63)42-25-36(61)28-60(42)48(64)45(49(2,3)4)59-43(62)29-68-20-19-66-16-15-65-17-18-67-21-22-69-47-39(50(51,52)53)23-35(26-56-47)34-9-10-37-38-27-54-13-12-40(38)58-41(37)24-34/h5-10,12-13,23-24,26-27,30,36,42,45,58,61H,11,14-22,25,28-29H2,1-4H3,(H,55,63)(H,59,62)/t36-,42+,45-/m1/s1
InChIKeyWYPYNHRPQPHDCS-RXMHKIRWSA-N
MW990.11 g/mol
LogP6.53
Rot. Bonds23

About (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134564318) has the molecular formula C50H58F3N7O9S and a molecular weight of 990.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID134564318
Molecular FormulaC50H58F3N7O9S
Molecular Weight990.11 g/mol
Exact Mass989.40
IUPAC Name(2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1
InChIInChI=1S/C50H58F3N7O9S/c1-31-44(70-30-57-31)33-7-5-32(6-8-33)11-14-55-46(63)42-25-36(61)28-60(42)48(64)45(49(2,3)4)59-43(62)29-68-20-19-66-16-15-65-17-18-67-21-22-69-47-39(50(51,52)53)23-35(26-56-47)34-9-10-37-38-27-54-13-12-40(38)58-41(37)24-34/h5-10,12-13,23-24,26-27,30,36,42,45,58,61H,11,14-22,25,28-29H2,1-4H3,(H,55,63)(H,59,62)/t36-,42+,45-/m1/s1
InChIKeyWYPYNHRPQPHDCS-RXMHKIRWSA-N
XLogP6.53
TPSA199.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.11
LogP ≤ 56.53
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-[(2S)-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-[2-[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-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134564318) is (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WYPYNHRPQPHDCS-RXMHKIRWSA-N. The full InChI is InChI=1S/C50H58F3N7O9S/c1-31-44(70-30-57-31)33-7-5-32(6-8-33)11-14-55-46(63)42-25-36(61)28-60(42)48(64)45(49(2,3)4)59-43(62)29-68-20-19-66-16-15-65-17-18-67-21-22-69-47-39(50(51,52)53)23-35(26-56-47)34-9-10-37-38-27-54-13-12-40(38)58-41(37)24-34/h5-10,12-13,23-24,26-27,30,36,42,45,58,61H,11,14-22,25,28-29H2,1-4H3,(H,55,63)(H,59,62)/t36-,42+,45-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 990.11 g/mol, XLogP of 6.53, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-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-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134564318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).