6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid

C32H36N2O8S — CID 88558031

IUPAC6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid
SMILESCc1cc(OCC(=O)N2CCC(C(=O)NCCCCCC(=O)O)CC2)c2ccc3c(S(=O)(=O)O)cc(C)c4ccc1c2c43
InChIInChI=1S/C32H36N2O8S/c1-19-16-26(24-9-10-25-27(43(39,40)41)17-20(2)23-8-7-22(19)30(24)31(23)25)42-18-28(35)34-14-11-21(12-15-34)32(38)33-13-5-3-4-6-29(36)37/h7-10,16-17,21H,3-6,11-15,18H2,1-2H3,(H,33,38)(H,36,37)(H,39,40,41)
InChIKeySLZVPKOHJNZIGZ-UHFFFAOYSA-N
MW608.71 g/mol
LogP4.83
Rot. Bonds11

About 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid

6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid (PubChem CID 88558031) has the molecular formula C32H36N2O8S and a molecular weight of 608.71 g/mol. Its IUPAC name is 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid
PubChem CID88558031
Molecular FormulaC32H36N2O8S
Molecular Weight608.71 g/mol
Exact Mass608.22
IUPAC Name6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid
SMILESCc1cc(OCC(=O)N2CCC(C(=O)NCCCCCC(=O)O)CC2)c2ccc3c(S(=O)(=O)O)cc(C)c4ccc1c2c43
InChIInChI=1S/C32H36N2O8S/c1-19-16-26(24-9-10-25-27(43(39,40)41)17-20(2)23-8-7-22(19)30(24)31(23)25)42-18-28(35)34-14-11-21(12-15-34)32(38)33-13-5-3-4-6-29(36)37/h7-10,16-17,21H,3-6,11-15,18H2,1-2H3,(H,33,38)(H,36,37)(H,39,40,41)
InChIKeySLZVPKOHJNZIGZ-UHFFFAOYSA-N
XLogP4.83
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid (CID 88558031) is 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid is Cc1cc(OCC(=O)N2CCC(C(=O)NCCCCCC(=O)O)CC2)c2ccc3c(S(=O)(=O)O)cc(C)c4ccc1c2c43.
What is the InChIKey of 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid?
The InChIKey is SLZVPKOHJNZIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8S/c1-19-16-26(24-9-10-25-27(43(39,40)41)17-20(2)23-8-7-22(19)30(24)31(23)25)42-18-28(35)34-14-11-21(12-15-34)32(38)33-13-5-3-4-6-29(36)37/h7-10,16-17,21H,3-6,11-15,18H2,1-2H3,(H,33,38)(H,36,37)(H,39,40,41).
What are the key properties of 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid?
6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid has a molecular weight of 608.71 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 88558031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).