(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid

C25H39N3O6S — CID 40872638

About (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 40872638) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 40872638
• Molecular Formula: C25H39N3O6S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.26
• IUPAC Name: (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CC1)C(=O)O
• InChI: InChI=1S/C25H39N3O6S/c1-6-17(4)21(27-35(33,34)20-10-8-16(3)9-11-20)24(30)28-14-12-19(13-15-28)23(29)26-22(25(31)32)18(5)7-2/h8-11,17-19,21-22,27H,6-7,12-15H2,1-5H3,(H,26,29)(H,31,32)/t17-,18-,21-,22-/m0/s1
• InChIKey: AFRSLTBASRDXLU-GPHNJDIKSA-N
• XLogP: 2.54
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid (CID 40872638) is (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CC1)C(=O)O.

What is the InChIKey of (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

The InChIKey is AFRSLTBASRDXLU-GPHNJDIKSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-6-17(4)21(27-35(33,34)20-10-8-16(3)9-11-20)24(30)28-14-12-19(13-15-28)23(29)26-22(25(31)32)18(5)7-2/h8-11,17-19,21-22,27H,6-7,12-15H2,1-5H3,(H,26,29)(H,31,32)/t17-,18-,21-,22-/m0/s1.

What are the key properties of (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 509.67 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 40872638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).