methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate

C22H33N3O4S2 — CID 176732094

IUPACmethyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1CC=C[C@@H](N)CS
InChIInChI=1S/C22H33N3O4S2/c1-28-22(27)19(10-12-31-2)24-21(26)20-13-18(29-17-8-4-3-5-9-17)14-25(20)11-6-7-16(23)15-30/h3-9,16,18-20,30H,10-15,23H2,1-2H3,(H,24,26)/t16-,18-,19+,20+/m1/s1
InChIKeyDAKLZKDSHKWINM-LMCOJAPRSA-N
MW467.66 g/mol
LogP1.73
Rot. Bonds12

About methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 176732094) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID176732094
Molecular FormulaC22H33N3O4S2
Molecular Weight467.66 g/mol
Exact Mass467.19
IUPAC Namemethyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1CC=C[C@@H](N)CS
InChIInChI=1S/C22H33N3O4S2/c1-28-22(27)19(10-12-31-2)24-21(26)20-13-18(29-17-8-4-3-5-9-17)14-25(20)11-6-7-16(23)15-30/h3-9,16,18-20,30H,10-15,23H2,1-2H3,(H,24,26)/t16-,18-,19+,20+/m1/s1
InChIKeyDAKLZKDSHKWINM-LMCOJAPRSA-N
XLogP1.73
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 56681813
(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 70697524
methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 118718329
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
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 (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-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 15908528
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 70928007
methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 59921289
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
CID 9089794
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (CID 176732094) is methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1CC=C[C@@H](N)CS.
What is the InChIKey of methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DAKLZKDSHKWINM-LMCOJAPRSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-28-22(27)19(10-12-31-2)24-21(26)20-13-18(29-17-8-4-3-5-9-17)14-25(20)11-6-7-16(23)15-30/h3-9,16,18-20,30H,10-15,23H2,1-2H3,(H,24,26)/t16-,18-,19+,20+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 467.66 g/mol, XLogP of 1.73, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 176732094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).