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

C23H35N3O4S2 — CID 10050898

IUPACmethyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](c2ccccc2OC)CN1C/C=C/[C@@H](N)CS
InChIInChI=1S/C23H35N3O4S2/c1-29-21-9-5-4-8-18(21)16-13-20(26(14-16)11-6-7-17(24)15-31)22(27)25-19(10-12-32-3)23(28)30-2/h4-9,16-17,19-20,31H,10-15,24H2,1-3H3,(H,25,27)/b7-6+/t16-,17+,19-,20-/m0/s1
InChIKeyHPAOZMILQBLYPZ-DJZIBZFWSA-N
MW481.68 g/mol
LogP2.08
Rot. Bonds12

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

methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10050898) has the molecular formula C23H35N3O4S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID10050898
Molecular FormulaC23H35N3O4S2
Molecular Weight481.68 g/mol
Exact Mass481.21
IUPAC Namemethyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](c2ccccc2OC)CN1C/C=C/[C@@H](N)CS
InChIInChI=1S/C23H35N3O4S2/c1-29-21-9-5-4-8-18(21)16-13-20(26(14-16)11-6-7-17(24)15-31)22(27)25-19(10-12-32-3)23(28)30-2/h4-9,16-17,19-20,31H,10-15,24H2,1-3H3,(H,25,27)/b7-6+/t16-,17+,19-,20-/m0/s1
InChIKeyHPAOZMILQBLYPZ-DJZIBZFWSA-N
XLogP2.08
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 52.08
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-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of 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) is methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](c2ccccc2OC)CN1C/C=C/[C@@H](N)CS.
What is the InChIKey of methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is HPAOZMILQBLYPZ-DJZIBZFWSA-N. The full InChI is InChI=1S/C23H35N3O4S2/c1-29-21-9-5-4-8-18(21)16-13-20(26(14-16)11-6-7-17(24)15-31)22(27)25-19(10-12-32-3)23(28)30-2/h4-9,16-17,19-20,31H,10-15,24H2,1-3H3,(H,25,27)/b7-6+/t16-,17+,19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 481.68 g/mol, XLogP of 2.08, 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-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10050898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).