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

C35H39N3O7S — CID 139827655

IUPACpropan-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
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H](NC(=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)CS[C@@H]1c1ccccc1
InChIInChI=1S/C35H39N3O7S/c1-4-28(36-35(43)44-21-25-16-10-6-11-17-25)32(41)38-29(22-46-33(38)26-18-12-7-13-19-26)37-31(40)27(20-24-14-8-5-9-15-24)30(39)34(42)45-23(2)3/h5-19,23,27-29,33H,4,20-22H2,1-3H3,(H,36,43)(H,37,40)/t27-,28-,29+,33+/m0/s1
InChIKeyZBCGFKNNDXTDAW-UHLQNUQBSA-N
MW645.78 g/mol
LogP4.79
Rot. Bonds13

About 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

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 (PubChem CID 139827655) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID139827655
Molecular FormulaC35H39N3O7S
Molecular Weight645.78 g/mol
Exact Mass645.25
IUPAC Namepropan-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
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H](NC(=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)CS[C@@H]1c1ccccc1
InChIInChI=1S/C35H39N3O7S/c1-4-28(36-35(43)44-21-25-16-10-6-11-17-25)32(41)38-29(22-46-33(38)26-18-12-7-13-19-26)37-31(40)27(20-24-14-8-5-9-15-24)30(39)34(42)45-23(2)3/h5-19,23,27-29,33H,4,20-22H2,1-3H3,(H,36,43)(H,37,40)/t27-,28-,29+,33+/m0/s1
InChIKeyZBCGFKNNDXTDAW-UHLQNUQBSA-N
XLogP4.79
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.79
H-Bond Donors ≤ 52
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-4-[[(2R,4R)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2-phenyl-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
CID 139827681
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 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
benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
CID 139827687
(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 70157913
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 12042277
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
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
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
benzyl N-[(2S)-1-(oxan-4-ylamino)-1-oxobutan-2-yl]carbamate
CID 118993050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H](NC(=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)CS[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZBCGFKNNDXTDAW-UHLQNUQBSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-4-28(36-35(43)44-21-25-16-10-6-11-17-25)32(41)38-29(22-46-33(38)26-18-12-7-13-19-26)37-31(40)27(20-24-14-8-5-9-15-24)30(39)34(42)45-23(2)3/h5-19,23,27-29,33H,4,20-22H2,1-3H3,(H,36,43)(H,37,40)/t27-,28-,29+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 645.78 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139827655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).