methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate

About methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 147948620) has the molecular formula C20H27N5O5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID	147948620
Molecular Formula	C20H27N5O5S2
Molecular Weight	481.60 g/mol
Exact Mass	481.15
IUPAC Name	methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1c1ncc(-c2ccc(S)cc2)[nH]1)C(C)C
InChI	InChI=1S/C20H27N5O5S2/c1-12(2)17(23-20(27)30-3)19(26)25-11-24(32(4,28)29)10-16(25)18-21-9-15(22-18)13-5-7-14(31)8-6-13/h5-9,12,16-17,31H,10-11H2,1-4H3,(H,21,22)(H,23,27)/t16-,17-/m0/s1
InChIKey	INDZKPBPRCMXEV-IRXDYDNUSA-N
XLogP	1.85
TPSA	124.70 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 147948620) is methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1c1ncc(-c2ccc(S)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is INDZKPBPRCMXEV-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N5O5S2/c1-12(2)17(23-20(27)30-3)19(26)25-11-24(32(4,28)29)10-16(25)18-21-9-15(22-18)13-5-7-14(31)8-6-13/h5-9,12,16-17,31H,10-11H2,1-4H3,(H,21,22)(H,23,27)/t16-,17-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 481.60 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(5S)-3-methylsulfonyl-5-[5-(4-sulfanylphenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147948620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).