methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate

C30H43N3O7S — CID 142672295

About methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate

methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate (PubChem CID 142672295) has the molecular formula C30H43N3O7S and a molecular weight of 589.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
• PubChem CID: 142672295
• Molecular Formula: C30H43N3O7S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.28
• IUPAC Name: methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
• SMILES: CC[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(=O)OC
• InChI: InChI=1S/C30H43N3O7S/c1-7-25(30(37)40-6)31-28(35)21(4)17-27(34)26(16-20(2)3)32-29(36)23-14-11-15-24(18-23)33(5)41(38,39)19-22-12-9-8-10-13-22/h8-15,18,20-21,25-27,34H,7,16-17,19H2,1-6H3,(H,31,35)(H,32,36)/t21-,25+,26+,27+/m1/s1
• InChIKey: VTZIBADNWOEOOC-FBZFJNBBSA-N
• XLogP: 3.25
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate?

The IUPAC name of methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate (CID 142672295) is methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate is CC[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate?

The InChIKey is VTZIBADNWOEOOC-FBZFJNBBSA-N. The full InChI is InChI=1S/C30H43N3O7S/c1-7-25(30(37)40-6)31-28(35)21(4)17-27(34)26(16-20(2)3)32-29(36)23-14-11-15-24(18-23)33(5)41(38,39)19-22-12-9-8-10-13-22/h8-15,18,20-21,25-27,34H,7,16-17,19H2,1-6H3,(H,31,35)(H,32,36)/t21-,25+,26+,27+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate?

methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate has a molecular weight of 589.76 g/mol, XLogP of 3.25, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate is sourced from PubChem (CID 142672295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).