2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid

C30H35N3O8S — CID 10930047

IUPAC2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCOCCOC(=O)N1CCC(C(C(=O)O)N(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C30H35N3O8S/c1-39-18-19-41-30(36)32-16-13-25(14-17-32)28(29(34)35)33(21-22-4-3-15-31-20-22)42(37,38)27-11-7-24(8-12-27)23-5-9-26(40-2)10-6-23/h3-12,15,20,25,28H,13-14,16-19,21H2,1-2H3,(H,34,35)
InChIKeyAPXZBXMVEOBZDS-UHFFFAOYSA-N
MW597.69 g/mol
LogP3.90
Rot. Bonds12

About 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid

2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 10930047) has the molecular formula C30H35N3O8S and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID10930047
Molecular FormulaC30H35N3O8S
Molecular Weight597.69 g/mol
Exact Mass597.21
IUPAC Name2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCOCCOC(=O)N1CCC(C(C(=O)O)N(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C30H35N3O8S/c1-39-18-19-41-30(36)32-16-13-25(14-17-32)28(29(34)35)33(21-22-4-3-15-31-20-22)42(37,38)27-11-7-24(8-12-27)23-5-9-26(40-2)10-6-23/h3-12,15,20,25,28H,13-14,16-19,21H2,1-2H3,(H,34,35)
InChIKeyAPXZBXMVEOBZDS-UHFFFAOYSA-N
XLogP3.90
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid (CID 10930047) is 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid is COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is APXZBXMVEOBZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8S/c1-39-18-19-41-30(36)32-16-13-25(14-17-32)28(29(34)35)33(21-22-4-3-15-31-20-22)42(37,38)27-11-7-24(8-12-27)23-5-9-26(40-2)10-6-23/h3-12,15,20,25,28H,13-14,16-19,21H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 597.69 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 10930047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).