5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide

C29H39N5O5S2 — CID 66697656

IUPAC5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCS(=O)(=O)NC1=CC(C(N)=O)([C@H](Cc2ccccc2)[C@@H](O)[C@H]2CCCN2)CC(C(=O)N(C)Cc2nc(C)cs2)=C1
InChIInChI=1S/C29H39N5O5S2/c1-4-41(38,39)33-22-14-21(27(36)34(3)17-25-32-19(2)18-40-25)15-29(16-22,28(30)37)23(13-20-9-6-5-7-10-20)26(35)24-11-8-12-31-24/h5-7,9-10,14,16,18,23-24,26,31,33,35H,4,8,11-13,15,17H2,1-3H3,(H2,30,37)/t23-,24-,26-,29?/m1/s1
InChIKeyVBGBBYUCAFLVLO-IOPMWCFCSA-N
MW601.80 g/mol
LogP2.01
Rot. Bonds12

About 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide

5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 66697656) has the molecular formula C29H39N5O5S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID66697656
Molecular FormulaC29H39N5O5S2
Molecular Weight601.80 g/mol
Exact Mass601.24
IUPAC Name5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCS(=O)(=O)NC1=CC(C(N)=O)([C@H](Cc2ccccc2)[C@@H](O)[C@H]2CCCN2)CC(C(=O)N(C)Cc2nc(C)cs2)=C1
InChIInChI=1S/C29H39N5O5S2/c1-4-41(38,39)33-22-14-21(27(36)34(3)17-25-32-19(2)18-40-25)15-29(16-22,28(30)37)23(13-20-9-6-5-7-10-20)26(35)24-11-8-12-31-24/h5-7,9-10,14,16,18,23-24,26,31,33,35H,4,8,11-13,15,17H2,1-3H3,(H2,30,37)/t23-,24-,26-,29?/m1/s1
InChIKeyVBGBBYUCAFLVLO-IOPMWCFCSA-N
XLogP2.01
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.80
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide (CID 66697656) is 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide is CCS(=O)(=O)NC1=CC(C(N)=O)([C@H](Cc2ccccc2)[C@@H](O)[C@H]2CCCN2)CC(C(=O)N(C)Cc2nc(C)cs2)=C1.
What is the InChIKey of 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is VBGBBYUCAFLVLO-IOPMWCFCSA-N. The full InChI is InChI=1S/C29H39N5O5S2/c1-4-41(38,39)33-22-14-21(27(36)34(3)17-25-32-19(2)18-40-25)15-29(16-22,28(30)37)23(13-20-9-6-5-7-10-20)26(35)24-11-8-12-31-24/h5-7,9-10,14,16,18,23-24,26,31,33,35H,4,8,11-13,15,17H2,1-3H3,(H2,30,37)/t23-,24-,26-,29?/m1/s1.
What are the key properties of 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 601.80 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylamino)-1-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 66697656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).