methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate

C28H40N2O6S — CID 42628456

IUPACmethyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C28H40N2O6S/c1-21(2)17-25(27(31)35-5)29(19-23-13-9-7-10-14-23)37(33,34)30(20-24-15-11-8-12-16-24)26(18-22(3)4)28(32)36-6/h7-16,21-22,25-26H,17-20H2,1-6H3/t25-,26-/m0/s1
InChIKeyAHSUBAXPAFZLHU-UIOOFZCWSA-N
MW532.70 g/mol
LogP4.41
Rot. Bonds14

About methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate

methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate (PubChem CID 42628456) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate
PubChem CID42628456
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC Namemethyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C28H40N2O6S/c1-21(2)17-25(27(31)35-5)29(19-23-13-9-7-10-14-23)37(33,34)30(20-24-15-11-8-12-16-24)26(18-22(3)4)28(32)36-6/h7-16,21-22,25-26H,17-20H2,1-6H3/t25-,26-/m0/s1
InChIKeyAHSUBAXPAFZLHU-UIOOFZCWSA-N
XLogP4.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate (CID 42628456) is methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate?
The InChIKey is AHSUBAXPAFZLHU-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-21(2)17-25(27(31)35-5)29(19-23-13-9-7-10-14-23)37(33,34)30(20-24-15-11-8-12-16-24)26(18-22(3)4)28(32)36-6/h7-16,21-22,25-26H,17-20H2,1-6H3/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate has a molecular weight of 532.70 g/mol, XLogP of 4.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 42628456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).