2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

C22H31N3O8 — CID 155766839

IUPAC2-[[(2S)-2-[(5-methoxycarbonyl-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)Cc1ccc(C(=O)OC)cn1
InChIInChI=1S/C22H31N3O8/c1-31-20(28)13-24(11-16-9-8-15(10-23-16)22(30)33-3)17-6-4-5-7-18(17)25(12-19(26)27)14-21(29)32-2/h8-10,17-18H,4-7,11-14H2,1-3H3,(H,26,27)/t17-,18?/m0/s1
InChIKeyCWENTBIOXUUNPP-ZENAZSQFSA-N
MW465.50 g/mol
LogP0.71
Rot. Bonds11

About 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 155766839) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
PubChem CID155766839
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Name2-[[(2S)-2-[(5-methoxycarbonyl-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)Cc1ccc(C(=O)OC)cn1
InChIInChI=1S/C22H31N3O8/c1-31-20(28)13-24(11-16-9-8-15(10-23-16)22(30)33-3)17-6-4-5-7-18(17)25(12-19(26)27)14-21(29)32-2/h8-10,17-18H,4-7,11-14H2,1-3H3,(H,26,27)/t17-,18?/m0/s1
InChIKeyCWENTBIOXUUNPP-ZENAZSQFSA-N
XLogP0.71
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Dipropyl isocinchomeronate
CID 8693
2,5-Pyridinedicarboxylic acid
CID 7493
Nicametate
CID 71650
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,5-pyridinedicarboxylate
CID 254728
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
Methyl 6-methylnicotinate
CID 231548
6-Hydroxymethyl-nicotinic acid methyl ester
CID 789414
Methyl 6-formylpyridine-3-carboxylate
CID 586269
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
CID 11745869

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 155766839) is 2-[[(2S)-2-[(5-methoxycarbonyl-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-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(5-methoxycarbonyl-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)Cc1ccc(C(=O)OC)cn1.
What is the InChIKey of 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The InChIKey is CWENTBIOXUUNPP-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H31N3O8/c1-31-20(28)13-24(11-16-9-8-15(10-23-16)22(30)33-3)17-6-4-5-7-18(17)25(12-19(26)27)14-21(29)32-2/h8-10,17-18H,4-7,11-14H2,1-3H3,(H,26,27)/t17-,18?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 465.50 g/mol, XLogP of 0.71, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(5-methoxycarbonyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 155766839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).