6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid

C31H49N3O8 — CID 126596725

IUPAC6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCCCCOC(=O)CN(CC(=O)OCCCC)C1CCCC[C@@H]1N(CC(=O)OCCCC)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C31H49N3O8/c1-4-7-16-40-28(35)21-33(20-25-15-14-24(19-32-25)31(38)39)26-12-10-11-13-27(26)34(22-29(36)41-17-8-5-2)23-30(37)42-18-9-6-3/h14-15,19,26-27H,4-13,16-18,20-23H2,1-3H3,(H,38,39)/t26-,27?/m0/s1
InChIKeyNYVAGIAFAVYPIK-QBHOUYDASA-N
MW591.75 g/mol
LogP4.22
Rot. Bonds20

About 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid

6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 126596725) has the molecular formula C31H49N3O8 and a molecular weight of 591.75 g/mol. Its IUPAC name is 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID126596725
Molecular FormulaC31H49N3O8
Molecular Weight591.75 g/mol
Exact Mass591.35
IUPAC Name6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCCCCOC(=O)CN(CC(=O)OCCCC)C1CCCC[C@@H]1N(CC(=O)OCCCC)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C31H49N3O8/c1-4-7-16-40-28(35)21-33(20-25-15-14-24(19-32-25)31(38)39)26-12-10-11-13-27(26)34(22-29(36)41-17-8-5-2)23-30(37)42-18-9-6-3/h14-15,19,26-27H,4-13,16-18,20-23H2,1-3H3,(H,38,39)/t26-,27?/m0/s1
InChIKeyNYVAGIAFAVYPIK-QBHOUYDASA-N
XLogP4.22
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid (CID 126596725) is 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid is CCCCOC(=O)CN(CC(=O)OCCCC)C1CCCC[C@@H]1N(CC(=O)OCCCC)Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is NYVAGIAFAVYPIK-QBHOUYDASA-N. The full InChI is InChI=1S/C31H49N3O8/c1-4-7-16-40-28(35)21-33(20-25-15-14-24(19-32-25)31(38)39)26-12-10-11-13-27(26)34(22-29(36)41-17-8-5-2)23-30(37)42-18-9-6-3/h14-15,19,26-27H,4-13,16-18,20-23H2,1-3H3,(H,38,39)/t26-,27?/m0/s1.
What are the key properties of 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 591.75 g/mol, XLogP of 4.22, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126596725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).