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

C26H39N3O4S2 — CID 100984737

IUPACmethyl (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
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS
InChIInChI=1S/C26H39N3O4S2/c1-32-26(31)22(12-14-35-2)28-25(30)23-15-20(16-29(23)13-6-9-19(27)17-34)33-24-11-5-8-18-7-3-4-10-21(18)24/h5-6,8-9,11,19-20,22-23,34H,3-4,7,10,12-17,27H2,1-2H3,(H,28,30)/b9-6+/t19-,20+,22+,23+/m1/s1
InChIKeyUSRNYXGTWZNTLS-ZFZGKLBJSA-N
MW521.75 g/mol
LogP2.61
Rot. Bonds12

About 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

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 (PubChem CID 100984737) has the molecular formula C26H39N3O4S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID100984737
Molecular FormulaC26H39N3O4S2
Molecular Weight521.75 g/mol
Exact Mass521.24
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS
InChIInChI=1S/C26H39N3O4S2/c1-32-26(31)22(12-14-35-2)28-25(30)23-15-20(16-29(23)13-6-9-19(27)17-34)33-24-11-5-8-18-7-3-4-10-21(18)24/h5-6,8-9,11,19-20,22-23,34H,3-4,7,10,12-17,27H2,1-2H3,(H,28,30)/b9-6+/t19-,20+,22+,23+/m1/s1
InChIKeyUSRNYXGTWZNTLS-ZFZGKLBJSA-N
XLogP2.61
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.75
LogP ≤ 52.61
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,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)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 (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 56678469
(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-[[(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
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
methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 96564557
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
CID 9089794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS.
What is the InChIKey of 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?
The InChIKey is USRNYXGTWZNTLS-ZFZGKLBJSA-N. The full InChI is InChI=1S/C26H39N3O4S2/c1-32-26(31)22(12-14-35-2)28-25(30)23-15-20(16-29(23)13-6-9-19(27)17-34)33-24-11-5-8-18-7-3-4-10-21(18)24/h5-6,8-9,11,19-20,22-23,34H,3-4,7,10,12-17,27H2,1-2H3,(H,28,30)/b9-6+/t19-,20+,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 521.75 g/mol, XLogP of 2.61, 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,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 100984737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).