(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C21H31N3O4S2 — CID 70697524

IUPAC(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O
InChIInChI=1S/C21H31N3O4S2/c1-30-11-9-18(21(26)27)23-20(25)19-12-17(28-16-7-3-2-4-8-16)13-24(19)10-5-6-15(22)14-29/h2-8,15,17-19,29H,9-14,22H2,1H3,(H,23,25)(H,26,27)/b6-5+/t15-,17+,18-,19+/m1/s1
InChIKeyGZFFUOZMNSMHSN-NSDYCQPISA-N
MW453.63 g/mol
LogP1.64
Rot. Bonds12

About (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70697524) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70697524
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC Name(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O
InChIInChI=1S/C21H31N3O4S2/c1-30-11-9-18(21(26)27)23-20(25)19-12-17(28-16-7-3-2-4-8-16)13-24(19)10-5-6-15(22)14-29/h2-8,15,17-19,29H,9-14,22H2,1H3,(H,23,25)(H,26,27)/b6-5+/t15-,17+,18-,19+/m1/s1
InChIKeyGZFFUOZMNSMHSN-NSDYCQPISA-N
XLogP1.64
TPSA104.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid 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
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)-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
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948681
2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 20673552
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 70697524) is (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GZFFUOZMNSMHSN-NSDYCQPISA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-30-11-9-18(21(26)27)23-20(25)19-12-17(28-16-7-3-2-4-8-16)13-24(19)10-5-6-15(22)14-29/h2-8,15,17-19,29H,9-14,22H2,1H3,(H,23,25)(H,26,27)/b6-5+/t15-,17+,18-,19+/m1/s1.
What are the key properties of (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 453.63 g/mol, XLogP of 1.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).