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

C25H39N3O4S2 — CID 56678469

IUPACmethyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCCCc1ccccc1O[C@H]1C[C@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C1
InChIInChI=1S/C25H39N3O4S2/c1-4-8-18-9-5-6-11-23(18)32-20-15-22(28(16-20)13-7-10-19(26)17-33)24(29)27-21(12-14-34-3)25(30)31-2/h5-7,9-11,19-22,33H,4,8,12-17,26H2,1-3H3,(H,27,29)/b10-7+/t19-,20+,21-,22-/m1/s1
InChIKeyPPFSPSPQEGLBCJ-HKULCTPXSA-N
MW509.74 g/mol
LogP2.68
Rot. Bonds14

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

methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 56678469) has the molecular formula C25H39N3O4S2 and a molecular weight of 509.74 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID56678469
Molecular FormulaC25H39N3O4S2
Molecular Weight509.74 g/mol
Exact Mass509.24
IUPAC Namemethyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCCCc1ccccc1O[C@H]1C[C@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C1
InChIInChI=1S/C25H39N3O4S2/c1-4-8-18-9-5-6-11-23(18)32-20-15-22(28(16-20)13-7-10-19(26)17-33)24(29)27-21(12-14-34-3)25(30)31-2/h5-7,9-11,19-22,33H,4,8,12-17,26H2,1-3H3,(H,27,29)/b10-7+/t19-,20+,21-,22-/m1/s1
InChIKeyPPFSPSPQEGLBCJ-HKULCTPXSA-N
XLogP2.68
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.74
LogP ≤ 52.68
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 (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

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 (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,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
(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 70697524
(2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 56681813
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-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 59921289
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 70928007
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
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of 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) is methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is CCCc1ccccc1O[C@H]1C[C@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C1.
What is the InChIKey of methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PPFSPSPQEGLBCJ-HKULCTPXSA-N. The full InChI is InChI=1S/C25H39N3O4S2/c1-4-8-18-9-5-6-11-23(18)32-20-15-22(28(16-20)13-7-10-19(26)17-33)24(29)27-21(12-14-34-3)25(30)31-2/h5-7,9-11,19-22,33H,4,8,12-17,26H2,1-3H3,(H,27,29)/b10-7+/t19-,20+,21-,22-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 509.74 g/mol, XLogP of 2.68, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 56678469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).