2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid

C32H54N6O12 — CID 122522433

IUPAC2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)N1CCC(C(=O)NCC(O)CO)CC1)C1CCCCC1N(CC(=O)O)CC(=O)N1CCC(C(=O)NCC(O)CO)CC1
InChIInChI=1S/C32H54N6O12/c39-19-23(41)13-33-31(49)21-5-9-35(10-6-21)27(43)15-37(17-29(45)46)25-3-1-2-4-26(25)38(18-30(47)48)16-28(44)36-11-7-22(8-12-36)32(50)34-14-24(42)20-40/h21-26,39-42H,1-20H2,(H,33,49)(H,34,50)(H,45,46)(H,47,48)
InChIKeyUVSRVEYDVWGOMK-UHFFFAOYSA-N
MW714.81 g/mol
LogP-3.51
Rot. Bonds18

About 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid

2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid (PubChem CID 122522433) has the molecular formula C32H54N6O12 and a molecular weight of 714.81 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid
PubChem CID122522433
Molecular FormulaC32H54N6O12
Molecular Weight714.81 g/mol
Exact Mass714.38
IUPAC Name2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)N1CCC(C(=O)NCC(O)CO)CC1)C1CCCCC1N(CC(=O)O)CC(=O)N1CCC(C(=O)NCC(O)CO)CC1
InChIInChI=1S/C32H54N6O12/c39-19-23(41)13-33-31(49)21-5-9-35(10-6-21)27(43)15-37(17-29(45)46)25-3-1-2-4-26(25)38(18-30(47)48)16-28(44)36-11-7-22(8-12-36)32(50)34-14-24(42)20-40/h21-26,39-42H,1-20H2,(H,33,49)(H,34,50)(H,45,46)(H,47,48)
InChIKeyUVSRVEYDVWGOMK-UHFFFAOYSA-N
XLogP-3.51
TPSA260.82 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 5-3.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

N-[(2R)-2,3-dihydroxypropyl]cyclobutanecarboxamide
CID 165487313
1-[2-[carboxymethyl(cyclohexyl)amino]acetyl]piperidine-4-carboxylic acid
CID 122508236
N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1-propanoylpiperidine-4-carboxamide
CID 131910920
2-[[2-[carboxymethyl-[2-[4-(cyclopentylmethyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(cyclopentylmethyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]acetic acid
CID 122522393
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[cyclopropyl-(2-oxo-2-piperidin-1-ylethyl)amino]acetic acid
CID 54945212
N-(3-ethoxy-2-hydroxypropyl)-1-propanoylpiperidine-4-carboxamide
CID 131928540
2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 22853584
1-acetyl-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 43392752
N-(2,3-dihydroxypropyl)piperidine-1-carboxamide
CID 79155189
1-benzoyl-N-(2-cyclopentyl-2-hydroxyethyl)piperidine-4-carboxamide
CID 71991151
N-(2,3-dihydroxypropyl)piperidine-3-carboxamide
CID 66169749

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid (CID 122522433) is 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CC(=O)N1CCC(C(=O)NCC(O)CO)CC1)C1CCCCC1N(CC(=O)O)CC(=O)N1CCC(C(=O)NCC(O)CO)CC1.
What is the InChIKey of 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid?
The InChIKey is UVSRVEYDVWGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N6O12/c39-19-23(41)13-33-31(49)21-5-9-35(10-6-21)27(43)15-37(17-29(45)46)25-3-1-2-4-26(25)38(18-30(47)48)16-28(44)36-11-7-22(8-12-36)32(50)34-14-24(42)20-40/h21-26,39-42H,1-20H2,(H,33,49)(H,34,50)(H,45,46)(H,47,48).
What are the key properties of 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid?
2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid has a molecular weight of 714.81 g/mol, XLogP of -3.51, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[4-(2,3-dihydroxypropylcarbamoyl)piperidin-1-yl]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 122522433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).