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

C20H29N3O7 — CID 147128310

IUPAC2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ncccc1O
InChIInChI=1S/C20H29N3O7/c1-29-19(27)12-22(10-14-17(24)8-5-9-21-14)15-6-3-4-7-16(15)23(11-18(25)26)13-20(28)30-2/h5,8-9,15-16,24H,3-4,6-7,10-13H2,1-2H3,(H,25,26)/t15-,16?/m0/s1
InChIKeyWKKDEWGRPBWOCD-VYRBHSGPSA-N
MW423.47 g/mol
LogP0.63
Rot. Bonds10

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

2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 147128310) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
PubChem CID147128310
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ncccc1O
InChIInChI=1S/C20H29N3O7/c1-29-19(27)12-22(10-14-17(24)8-5-9-21-14)15-6-3-4-7-16(15)23(11-18(25)26)13-20(28)30-2/h5,8-9,15-16,24H,3-4,6-7,10-13H2,1-2H3,(H,25,26)/t15-,16?/m0/s1
InChIKeyWKKDEWGRPBWOCD-VYRBHSGPSA-N
XLogP0.63
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 147128310) is 2-[[(2S)-2-[(3-hydroxy-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-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is COC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ncccc1O.
What is the InChIKey of 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The InChIKey is WKKDEWGRPBWOCD-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-29-19(27)12-22(10-14-17(24)8-5-9-21-14)15-6-3-4-7-16(15)23(11-18(25)26)13-20(28)30-2/h5,8-9,15-16,24H,3-4,6-7,10-13H2,1-2H3,(H,25,26)/t15-,16?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 423.47 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 147128310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).