tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C35H55N3O5S2 — CID 10556320

IUPACtert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](CCc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H55N3O5S2/c1-24(2)27-16-14-25(15-17-27)12-13-26-21-30(31(39)36-29(18-20-44-9)32(40)42-8)37(22-26)19-10-11-28-23-45-35(6,7)38(28)33(41)43-34(3,4)5/h10-11,14-17,24,26,28-30H,12-13,18-23H2,1-9H3,(H,36,39)/b11-10+/t26-,28-,29+,30+/m1/s1
InChIKeyQYRLWDSMALQQEE-MPEWGFBASA-N
MW661.98 g/mol
LogP6.49
Rot. Bonds13

About tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 10556320) has the molecular formula C35H55N3O5S2 and a molecular weight of 661.98 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID10556320
Molecular FormulaC35H55N3O5S2
Molecular Weight661.98 g/mol
Exact Mass661.36
IUPAC Nametert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](CCc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H55N3O5S2/c1-24(2)27-16-14-25(15-17-27)12-13-26-21-30(31(39)36-29(18-20-44-9)32(40)42-8)37(22-26)19-10-11-28-23-45-35(6,7)38(28)33(41)43-34(3,4)5/h10-11,14-17,24,26,28-30H,12-13,18-23H2,1-9H3,(H,36,39)/b11-10+/t26-,28-,29+,30+/m1/s1
InChIKeyQYRLWDSMALQQEE-MPEWGFBASA-N
XLogP6.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.98
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate
CID 10838861
tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 10722532
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 71508454
methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 176732094
methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 10050898
methyl (2S)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 100984737
methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 56678469
tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
CID 54554572
methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 118718329
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
CID 11325452
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 70928007

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 10556320) is tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](CCc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is QYRLWDSMALQQEE-MPEWGFBASA-N. The full InChI is InChI=1S/C35H55N3O5S2/c1-24(2)27-16-14-25(15-17-27)12-13-26-21-30(31(39)36-29(18-20-44-9)32(40)42-8)37(22-26)19-10-11-28-23-45-35(6,7)38(28)33(41)43-34(3,4)5/h10-11,14-17,24,26,28-30H,12-13,18-23H2,1-9H3,(H,36,39)/b11-10+/t26-,28-,29+,30+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 661.98 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).