methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate

C23H35N3O5S2 — CID 15908528

IUPACmethyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H](N)CS
InChIInChI=1S/C23H35N3O5S2/c1-30-23(29)19(11-12-33-2)25-22(28)20-13-18(31-17-8-4-3-5-9-17)14-26(20)21(27)10-6-7-16(24)15-32/h3-5,8-9,16,18-20,32H,6-7,10-15,24H2,1-2H3,(H,25,28)/t16-,18+,19+,20+/m1/s1
InChIKeyFNCOGVPTASMSGH-GTAWCEEGSA-N
MW497.68 g/mol
LogP1.87
Rot. Bonds13

About methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 15908528) has the molecular formula C23H35N3O5S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID15908528
Molecular FormulaC23H35N3O5S2
Molecular Weight497.68 g/mol
Exact Mass497.20
IUPAC Namemethyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H](N)CS
InChIInChI=1S/C23H35N3O5S2/c1-30-23(29)19(11-12-33-2)25-22(28)20-13-18(31-17-8-4-3-5-9-17)14-26(20)21(27)10-6-7-16(24)15-32/h3-5,8-9,16,18-20,32H,6-7,10-15,24H2,1-2H3,(H,25,28)/t16-,18+,19+,20+/m1/s1
InChIKeyFNCOGVPTASMSGH-GTAWCEEGSA-N
XLogP1.87
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 176732094
(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 (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)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 118718329
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
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236
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
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 70928007
(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 71624114
(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681528

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (CID 15908528) is methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H](N)CS.
What is the InChIKey of methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FNCOGVPTASMSGH-GTAWCEEGSA-N. The full InChI is InChI=1S/C23H35N3O5S2/c1-30-23(29)19(11-12-33-2)25-22(28)20-13-18(31-17-8-4-3-5-9-17)14-26(20)21(27)10-6-7-16(24)15-32/h3-5,8-9,16,18-20,32H,6-7,10-15,24H2,1-2H3,(H,25,28)/t16-,18+,19+,20+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 497.68 g/mol, XLogP of 1.87, 13 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-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 15908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).