prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

C34H45N3O7S2 — CID 22986128

IUPACprop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CNc1ccc(C(=O)NC(CCSC)C(=O)OC)c(Cc2ccccc2)c1
InChIInChI=1S/C34H45N3O7S2/c1-7-16-43-32(40)37-22-27(46-33(41)44-34(2,3)4)20-26(37)21-35-25-13-14-28(24(19-25)18-23-11-9-8-10-12-23)30(38)36-29(15-17-45-6)31(39)42-5/h7-14,19,26-27,29,35H,1,15-18,20-22H2,2-6H3,(H,36,38)
InChIKeyFDYGWBHOQPXUGU-UHFFFAOYSA-N
MW671.88 g/mol
LogP6.15
Rot. Bonds14

About prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 22986128) has the molecular formula C34H45N3O7S2 and a molecular weight of 671.88 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID22986128
Molecular FormulaC34H45N3O7S2
Molecular Weight671.88 g/mol
Exact Mass671.27
IUPAC Nameprop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CNc1ccc(C(=O)NC(CCSC)C(=O)OC)c(Cc2ccccc2)c1
InChIInChI=1S/C34H45N3O7S2/c1-7-16-43-32(40)37-22-27(46-33(41)44-34(2,3)4)20-26(37)21-35-25-13-14-28(24(19-25)18-23-11-9-8-10-12-23)30(38)36-29(15-17-45-6)31(39)42-5/h7-14,19,26-27,29,35H,1,15-18,20-22H2,2-6H3,(H,36,38)
InChIKeyFDYGWBHOQPXUGU-UHFFFAOYSA-N
XLogP6.15
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 59048550
methyl (2S)-2-[(4-amino-2-phenylbenzoyl)amino]-4-methylsulfanylbutanoate;methyl 2-bromo-4-nitrobenzoate;methyl (2S)-2-[[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-4-methylsulfanyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate;methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]butanoate;(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]butanoic acid;4-nitro-2-phenylbenzoic acid;prop-2-enyl (2S,4S)-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 159075584
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
prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986139
(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87984261
(2S)-2-[[2-benzyl-4-[[(2R,3S)-3-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983865
2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 22321858
tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 154072732
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986065
methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18666765
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 22986128) is prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CNc1ccc(C(=O)NC(CCSC)C(=O)OC)c(Cc2ccccc2)c1.
What is the InChIKey of prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is FDYGWBHOQPXUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7S2/c1-7-16-43-32(40)37-22-27(46-33(41)44-34(2,3)4)20-26(37)21-35-25-13-14-28(24(19-25)18-23-11-9-8-10-12-23)30(38)36-29(15-17-45-6)31(39)42-5/h7-14,19,26-27,29,35H,1,15-18,20-22H2,2-6H3,(H,36,38).
What are the key properties of prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 671.88 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22986128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).