N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide

C37H43N5O5S2 — CID 16727976

IUPACN-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2nc3ccccc3s2)C(C)C)CSC1(C)C
InChIInChI=1S/C37H43N5O5S2/c1-22(2)29(41-34(46)35-40-26-17-11-12-18-28(26)49-35)32(44)39-27(19-24-14-7-6-8-15-24)30(43)36(47)42-21-48-37(4,5)31(42)33(45)38-20-25-16-10-9-13-23(25)3/h6-18,22,27,29-31,43H,19-21H2,1-5H3,(H,38,45)(H,39,44)(H,41,46)/t27-,29-,30-,31+/m0/s1
InChIKeyAZPVLMGXESSWTC-MUFAAYGBSA-N
MW701.92 g/mol
LogP4.44
Rot. Bonds12

About N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide

N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 16727976) has the molecular formula C37H43N5O5S2 and a molecular weight of 701.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID16727976
Molecular FormulaC37H43N5O5S2
Molecular Weight701.92 g/mol
Exact Mass701.27
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2nc3ccccc3s2)C(C)C)CSC1(C)C
InChIInChI=1S/C37H43N5O5S2/c1-22(2)29(41-34(46)35-40-26-17-11-12-18-28(26)49-35)32(44)39-27(19-24-14-7-6-8-15-24)30(43)36(47)42-21-48-37(4,5)31(42)33(45)38-20-25-16-10-9-13-23(25)3/h6-18,22,27,29-31,43H,19-21H2,1-5H3,(H,38,45)(H,39,44)(H,41,46)/t27-,29-,30-,31+/m0/s1
InChIKeyAZPVLMGXESSWTC-MUFAAYGBSA-N
XLogP4.44
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.92
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide (CID 16727976) is N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2nc3ccccc3s2)C(C)C)CSC1(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is AZPVLMGXESSWTC-MUFAAYGBSA-N. The full InChI is InChI=1S/C37H43N5O5S2/c1-22(2)29(41-34(46)35-40-26-17-11-12-18-28(26)49-35)32(44)39-27(19-24-14-7-6-8-15-24)30(43)36(47)42-21-48-37(4,5)31(42)33(45)38-20-25-16-10-9-13-23(25)3/h6-18,22,27,29-31,43H,19-21H2,1-5H3,(H,38,45)(H,39,44)(H,41,46)/t27-,29-,30-,31+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 701.92 g/mol, XLogP of 4.44, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 16727976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).