9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide

C55H62N6O8S — CID 126654961

IUPAC9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide
SMILESCC1=C(c2cc(C(N)=O)c3c4cc(OCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6sccc6C)cc5)C(C)(C)C)ccc4n(Cc4ccccc4)c3c2)C(C)N=C1
InChIInChI=1S/C55H62N6O8S/c1-33-18-23-70-50(33)38-14-12-36(13-15-38)29-58-53(65)46-26-40(62)31-61(46)54(66)51(55(4,5)6)59-47(63)32-68-20-19-67-21-22-69-41-16-17-44-42(27-41)49-43(52(56)64)24-39(48-34(2)28-57-35(48)3)25-45(49)60(44)30-37-10-8-7-9-11-37/h7-18,23-25,27-28,35,40,46,51,62H,19-22,26,29-32H2,1-6H3,(H2,56,64)(H,58,65)(H,59,63)/t35?,40-,46+,51-/m1/s1
InChIKeyDJSWNTACEHOVDG-QIHCLOJWSA-N
MW967.20 g/mol
LogP7.45
Rot. Bonds19

About 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide

9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide (PubChem CID 126654961) has the molecular formula C55H62N6O8S and a molecular weight of 967.20 g/mol. Its IUPAC name is 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide.

Molecular Properties

Compound Name9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide
PubChem CID126654961
Molecular FormulaC55H62N6O8S
Molecular Weight967.20 g/mol
Exact Mass966.43
IUPAC Name9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide
SMILESCC1=C(c2cc(C(N)=O)c3c4cc(OCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6sccc6C)cc5)C(C)(C)C)ccc4n(Cc4ccccc4)c3c2)C(C)N=C1
InChIInChI=1S/C55H62N6O8S/c1-33-18-23-70-50(33)38-14-12-36(13-15-38)29-58-53(65)46-26-40(62)31-61(46)54(66)51(55(4,5)6)59-47(63)32-68-20-19-67-21-22-69-41-16-17-44-42(27-41)49-43(52(56)64)24-39(48-34(2)28-57-35(48)3)25-45(49)60(44)30-37-10-8-7-9-11-37/h7-18,23-25,27-28,35,40,46,51,62H,19-22,26,29-32H2,1-6H3,(H2,56,64)(H,58,65)(H,59,63)/t35?,40-,46+,51-/m1/s1
InChIKeyDJSWNTACEHOVDG-QIHCLOJWSA-N
XLogP7.45
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.20
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide?
The IUPAC name of 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide (CID 126654961) is 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide.
What is the SMILES notation for 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide?
The canonical SMILES for 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide is CC1=C(c2cc(C(N)=O)c3c4cc(OCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6sccc6C)cc5)C(C)(C)C)ccc4n(Cc4ccccc4)c3c2)C(C)N=C1.
What is the InChIKey of 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide?
The InChIKey is DJSWNTACEHOVDG-QIHCLOJWSA-N. The full InChI is InChI=1S/C55H62N6O8S/c1-33-18-23-70-50(33)38-14-12-36(13-15-38)29-58-53(65)46-26-40(62)31-61(46)54(66)51(55(4,5)6)59-47(63)32-68-20-19-67-21-22-69-41-16-17-44-42(27-41)49-43(52(56)64)24-39(48-34(2)28-57-35(48)3)25-45(49)60(44)30-37-10-8-7-9-11-37/h7-18,23-25,27-28,35,40,46,51,62H,19-22,26,29-32H2,1-6H3,(H2,56,64)(H,58,65)(H,59,63)/t35?,40-,46+,51-/m1/s1.
What are the key properties of 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide?
9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide has a molecular weight of 967.20 g/mol, XLogP of 7.45, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(2,4-dimethyl-2H-pyrrol-3-yl)-6-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbazole-4-carboxamide is sourced from PubChem (CID 126654961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).