2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid

C₄₀H₅₂N₃O₁₀PS₂ — CID 121254914

About 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid

2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid (PubChem CID 121254914) has the molecular formula C₄₀H₅₂N₃O₁₀PS₂ and a molecular weight of 829.97 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid
• PubChem CID: 121254914
• Molecular Formula: C₄₀H₅₂N₃O₁₀PS₂
• Molecular Weight: 829.97 g/mol
• Exact Mass: 829.28
• IUPAC Name: 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid
• SMILES: CCC[C@H](NC(=O)C1CCCCN1C(=O)C(NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
• InChI: InChI=1S/C40H52N3O10PS2/c1-7-10-35(54(49,52-29-16-20-31(55-5)21-17-29)53-30-18-22-32(56-6)23-19-30)42-38(47)33-11-8-9-24-43(33)39(48)37(40(2,3)4)41-34(44)25-50-27-12-14-28(15-13-27)51-26-36(45)46/h12-23,33,35,37H,7-11,24-26H2,1-6H3,(H,41,44)(H,42,47)(H,45,46)/t33?,35-,37?/m1/s1
• InChIKey: KXNUWOQVZKCUDN-DCICPNSISA-N
• XLogP: 7.48
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.97
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid (CID 121254914) is 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid is CCC[C@H](NC(=O)C1CCCCN1C(=O)C(NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1.

What is the InChIKey of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?

The InChIKey is KXNUWOQVZKCUDN-DCICPNSISA-N. The full InChI is InChI=1S/C40H52N3O10PS2/c1-7-10-35(54(49,52-29-16-20-31(55-5)21-17-29)53-30-18-22-32(56-6)23-19-30)42-38(47)33-11-8-9-24-43(33)39(48)37(40(2,3)4)41-34(44)25-50-27-12-14-28(15-13-27)51-26-36(45)46/h12-23,33,35,37H,7-11,24-26H2,1-6H3,(H,41,44)(H,42,47)(H,45,46)/t33?,35-,37?/m1/s1.

What are the key properties of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?

2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid has a molecular weight of 829.97 g/mol, XLogP of 7.48, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid is sourced from PubChem (CID 121254914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121254914 — identifiers, structure, computed properties (public domain)

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