(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C44H52N4O6S — CID 16727978

IUPAC(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(Cc3ccccc3)c2)C(C)C)CSC1(C)C
InChIInChI=1S/C44H52N4O6S/c1-29(2)38(47-37(49)27-54-35-22-14-20-33(24-35)23-31-16-8-6-9-17-31)41(51)46-36(25-32-18-10-7-11-19-32)39(50)43(53)48-28-55-44(4,5)40(48)42(52)45-26-34-21-13-12-15-30(34)3/h6-22,24,29,36,38-40,50H,23,25-28H2,1-5H3,(H,45,52)(H,46,51)(H,47,49)/t36-,38-,39-,40+/m0/s1
InChIKeyOJIKTYCBGARVBR-RXCIGPBSSA-N
MW764.99 g/mol
LogP5.19
Rot. Bonds16

About (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 16727978) has the molecular formula C44H52N4O6S and a molecular weight of 764.99 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID16727978
Molecular FormulaC44H52N4O6S
Molecular Weight764.99 g/mol
Exact Mass764.36
IUPAC Name(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(Cc3ccccc3)c2)C(C)C)CSC1(C)C
InChIInChI=1S/C44H52N4O6S/c1-29(2)38(47-37(49)27-54-35-22-14-20-33(24-35)23-31-16-8-6-9-17-31)41(51)46-36(25-32-18-10-7-11-19-32)39(50)43(53)48-28-55-44(4,5)40(48)42(52)45-26-34-21-13-12-15-30(34)3/h6-22,24,29,36,38-40,50H,23,25-28H2,1-5H3,(H,45,52)(H,46,51)(H,47,49)/t36-,38-,39-,40+/m0/s1
InChIKeyOJIKTYCBGARVBR-RXCIGPBSSA-N
XLogP5.19
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.99
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 70248447
3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 71215495
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 59968317
N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 58805301
(4S)-3-[(2S,3S)-2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10230016
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 69423868
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
(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 139771788
(3-phenoxyphenyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682478
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514783
ethyl 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]-1-oxopropan-2-yl]carbamate
CID 59968318
3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682373

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 16727978) is (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(Cc3ccccc3)c2)C(C)C)CSC1(C)C.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is OJIKTYCBGARVBR-RXCIGPBSSA-N. The full InChI is InChI=1S/C44H52N4O6S/c1-29(2)38(47-37(49)27-54-35-22-14-20-33(24-35)23-31-16-8-6-9-17-31)41(51)46-36(25-32-18-10-7-11-19-32)39(50)43(53)48-28-55-44(4,5)40(48)42(52)45-26-34-21-13-12-15-30(34)3/h6-22,24,29,36,38-40,50H,23,25-28H2,1-5H3,(H,45,52)(H,46,51)(H,47,49)/t36-,38-,39-,40+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 764.99 g/mol, XLogP of 5.19, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 16727978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).