4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid

C36H46N4O8S — CID 11342951

About 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid

4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (PubChem CID 11342951) has the molecular formula C36H46N4O8S and a molecular weight of 694.85 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
• PubChem CID: 11342951
• Molecular Formula: C36H46N4O8S
• Molecular Weight: 694.85 g/mol
• Exact Mass: 694.30
• IUPAC Name: 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
• SMILES: CC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
• InChI: InChI=1S/C36H46N4O8S/c1-23(2)18-30(38-34(43)28-12-9-13-29(19-28)40(5)49(47,48)22-26-10-7-6-8-11-26)31(41)20-32(42)39-33(24(3)4)35(44)37-21-25-14-16-27(17-15-25)36(45)46/h6-17,19,23-24,30-31,33,41H,18,20-22H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)(H,45,46)/t30-,31-,33-/m0/s1
• InChIKey: UFLQEWLHLKRBMC-PHDGFQFKSA-N
• XLogP: 3.70
• TPSA: 182.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.85
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (CID 11342951) is 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is CC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C.

What is the InChIKey of 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?

The InChIKey is UFLQEWLHLKRBMC-PHDGFQFKSA-N. The full InChI is InChI=1S/C36H46N4O8S/c1-23(2)18-30(38-34(43)28-12-9-13-29(19-28)40(5)49(47,48)22-26-10-7-6-8-11-26)31(41)20-32(42)39-33(24(3)4)35(44)37-21-25-14-16-27(17-15-25)36(45)46/h6-17,19,23-24,30-31,33,41H,18,20-22H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)(H,45,46)/t30-,31-,33-/m0/s1.

What are the key properties of 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?

4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 694.85 g/mol, XLogP of 3.70, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 11342951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).