propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate

C35H39N3O7S — CID 139827681

IUPACpropan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
SMILESCC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CS[C@H](c2ccccc2)N1C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H39N3O7S/c1-23(2)45-34(42)30(39)28(20-25-14-8-5-9-15-25)31(40)36-29-22-46-33(27-18-12-7-13-19-27)38(29)32(41)24(3)37(4)35(43)44-21-26-16-10-6-11-17-26/h5-19,23-24,28-29,33H,20-22H2,1-4H3,(H,36,40)/t24-,28-,29+,33+/m0/s1
InChIKeyGALYXKPLLNYJJO-TVUVWNOWSA-N
MW645.78 g/mol
LogP4.74
Rot. Bonds12

About propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate

propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate (PubChem CID 139827681) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
PubChem CID139827681
Molecular FormulaC35H39N3O7S
Molecular Weight645.78 g/mol
Exact Mass645.25
IUPAC Namepropan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
SMILESCC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CS[C@H](c2ccccc2)N1C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H39N3O7S/c1-23(2)45-34(42)30(39)28(20-25-14-8-5-9-15-25)31(40)36-29-22-46-33(27-18-12-7-13-19-27)38(29)32(41)24(3)37(4)35(43)44-21-26-16-10-6-11-17-26/h5-19,23-24,28-29,33H,20-22H2,1-4H3,(H,36,40)/t24-,28-,29+,33+/m0/s1
InChIKeyGALYXKPLLNYJJO-TVUVWNOWSA-N
XLogP4.74
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(2R,4R)-2-phenyl-3-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
CID 139827655
benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139827646
propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
CID 139827714
benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
CID 139827687
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride
CID 139827704
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid
CID 66973241

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?
The IUPAC name of propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate (CID 139827681) is propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate.
What is the SMILES notation for propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?
The canonical SMILES for propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate is CC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CS[C@H](c2ccccc2)N1C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?
The InChIKey is GALYXKPLLNYJJO-TVUVWNOWSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-23(2)45-34(42)30(39)28(20-25-14-8-5-9-15-25)31(40)36-29-22-46-33(27-18-12-7-13-19-27)38(29)32(41)24(3)37(4)35(43)44-21-26-16-10-6-11-17-26/h5-19,23-24,28-29,33H,20-22H2,1-4H3,(H,36,40)/t24-,28-,29+,33+/m0/s1.
What are the key properties of propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?
propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate has a molecular weight of 645.78 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-benzyl-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 139827681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).