2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

C22H33N3O6 — CID 155766814

IUPAC2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCCc1cccnc1CN(CC(=O)OC)[C@H]1CCCCC1N(CC(=O)O)CC(=O)OC
InChIInChI=1S/C22H33N3O6/c1-4-16-8-7-11-23-17(16)12-24(14-21(28)30-2)18-9-5-6-10-19(18)25(13-20(26)27)15-22(29)31-3/h7-8,11,18-19H,4-6,9-10,12-15H2,1-3H3,(H,26,27)/t18-,19?/m0/s1
InChIKeyDHCWUFDOUAQNFR-OYKVQYDMSA-N
MW435.52 g/mol
LogP1.49
Rot. Bonds11

About 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 155766814) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
PubChem CID155766814
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCCc1cccnc1CN(CC(=O)OC)[C@H]1CCCCC1N(CC(=O)O)CC(=O)OC
InChIInChI=1S/C22H33N3O6/c1-4-16-8-7-11-23-17(16)12-24(14-21(28)30-2)18-9-5-6-10-19(18)25(13-20(26)27)15-22(29)31-3/h7-8,11,18-19H,4-6,9-10,12-15H2,1-3H3,(H,26,27)/t18-,19?/m0/s1
InChIKeyDHCWUFDOUAQNFR-OYKVQYDMSA-N
XLogP1.49
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 155766814) is 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is CCc1cccnc1CN(CC(=O)OC)[C@H]1CCCCC1N(CC(=O)O)CC(=O)OC.
What is the InChIKey of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The InChIKey is DHCWUFDOUAQNFR-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-4-16-8-7-11-23-17(16)12-24(14-21(28)30-2)18-9-5-6-10-19(18)25(13-20(26)27)15-22(29)31-3/h7-8,11,18-19H,4-6,9-10,12-15H2,1-3H3,(H,26,27)/t18-,19?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 435.52 g/mol, XLogP of 1.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 155766814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).