methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C22H30N4O5S2 — CID 7127923

IUPACmethyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC
InChIInChI=1S/C22H30N4O5S2/c1-31-21(29)17-8-5-9-25(17)20(28)18-11-15(12-26(18)19(27)13-32-2)24-22(30)23-14-6-4-7-16(10-14)33-3/h4,6-7,10,15,17-18H,5,8-9,11-13H2,1-3H3,(H2,23,24,30)/t15-,17+,18-/m0/s1
InChIKeyGZOSLAQJGMORBZ-JQHSSLGASA-N
MW494.64 g/mol
LogP2.03
Rot. Bonds7

About methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 7127923) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID7127923
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC Namemethyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC
InChIInChI=1S/C22H30N4O5S2/c1-31-21(29)17-8-5-9-25(17)20(28)18-11-15(12-26(18)19(27)13-32-2)24-22(30)23-14-6-4-7-16(10-14)33-3/h4,6-7,10,15,17-18H,5,8-9,11-13H2,1-3H3,(H2,23,24,30)/t15-,17+,18-/m0/s1
InChIKeyGZOSLAQJGMORBZ-JQHSSLGASA-N
XLogP2.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 7127923) is methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC.
What is the InChIKey of methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is GZOSLAQJGMORBZ-JQHSSLGASA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-31-21(29)17-8-5-9-25(17)20(28)18-11-15(12-26(18)19(27)13-32-2)24-22(30)23-14-6-4-7-16(10-14)33-3/h4,6-7,10,15,17-18H,5,8-9,11-13H2,1-3H3,(H2,23,24,30)/t15-,17+,18-/m0/s1.
What are the key properties of methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7127923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).