tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate

C26H40N2O5S — CID 10838861

IUPACtert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Cc2ccc(C(C)C)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N2O5S/c1-17(2)20-10-8-18(9-11-20)14-19-15-22(28(16-19)25(31)33-26(3,4)5)23(29)27-21(12-13-34-7)24(30)32-6/h8-11,17,19,21-22H,12-16H2,1-7H3,(H,27,29)/t19-,21-,22-/m0/s1
InChIKeyAYAMLNLUSRXVBD-BVSLBCMMSA-N
MW492.68 g/mol
LogP4.39
Rot. Bonds9

About tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 10838861) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID10838861
Molecular FormulaC26H40N2O5S
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Nametert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Cc2ccc(C(C)C)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N2O5S/c1-17(2)20-10-8-18(9-11-20)14-19-15-22(28(16-19)25(31)33-26(3,4)5)23(29)27-21(12-13-34-7)24(30)32-6/h8-11,17,19,21-22H,12-16H2,1-7H3,(H,27,29)/t19-,21-,22-/m0/s1
InChIKeyAYAMLNLUSRXVBD-BVSLBCMMSA-N
XLogP4.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178
tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate
CID 153287215
tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130442305
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
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398310
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Cc2ccc(C(C)C)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is AYAMLNLUSRXVBD-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-17(2)20-10-8-18(9-11-20)14-19-15-22(28(16-19)25(31)33-26(3,4)5)23(29)27-21(12-13-34-7)24(30)32-6/h8-11,17,19,21-22H,12-16H2,1-7H3,(H,27,29)/t19-,21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10838861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).