(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid

C30H43N3O7S — CID 91448149

About (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid (PubChem CID 91448149) has the molecular formula C30H43N3O7S and a molecular weight of 589.76 g/mol. Its IUPAC name is (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 91448149
• Molecular Formula: C30H43N3O7S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.28
• IUPAC Name: (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)c1cccc(NCS(=O)(=O)Cc2ccccc2)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C30H43N3O7S/c1-19(2)14-25(26(34)15-21(5)28(35)33-27(20(3)4)30(37)38)32-29(36)23-12-9-13-24(16-23)31-18-41(39,40)17-22-10-7-6-8-11-22/h6-13,16,19-21,25-27,31,34H,14-15,17-18H2,1-5H3,(H,32,36)(H,33,35)(H,37,38)/t21-,25+,26+,27+/m1/s1
• InChIKey: CFTYUTFTSYVSKL-FBZFJNBBSA-N
• XLogP: 3.43
• TPSA: 161.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid (CID 91448149) is (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid.

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

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

What is the InChIKey of (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid?

The InChIKey is CFTYUTFTSYVSKL-FBZFJNBBSA-N. The full InChI is InChI=1S/C30H43N3O7S/c1-19(2)14-25(26(34)15-21(5)28(35)33-27(20(3)4)30(37)38)32-29(36)23-12-9-13-24(16-23)31-18-41(39,40)17-22-10-7-6-8-11-22/h6-13,16,19-21,25-27,31,34H,14-15,17-18H2,1-5H3,(H,32,36)(H,33,35)(H,37,38)/t21-,25+,26+,27+/m1/s1.

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

(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid has a molecular weight of 589.76 g/mol, XLogP of 3.43, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91448149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).