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

C36H60N4O8 — CID 122522393

IUPAC2-[[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
SMILESO=C(O)CN(CC(=O)N1CCC(O)(CC2CCCC2)CC1)C1CCCCC1N(CC(=O)O)CC(=O)N1CCC(O)(CC2CCCC2)CC1
InChIInChI=1S/C36H60N4O8/c41-31(37-17-13-35(47,14-18-37)21-27-7-1-2-8-27)23-39(25-33(43)44)29-11-5-6-12-30(29)40(26-34(45)46)24-32(42)38-19-15-36(48,16-20-38)22-28-9-3-4-10-28/h27-30,47-48H,1-26H2,(H,43,44)(H,45,46)
InChIKeyIQHPWWQEVQIQDH-UHFFFAOYSA-N
MW676.90 g/mol
LogP2.94
Rot. Bonds14

About 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

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 (PubChem CID 122522393) has the molecular formula C36H60N4O8 and a molecular weight of 676.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID122522393
Molecular FormulaC36H60N4O8
Molecular Weight676.90 g/mol
Exact Mass676.44
IUPAC Name2-[[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
SMILESO=C(O)CN(CC(=O)N1CCC(O)(CC2CCCC2)CC1)C1CCCCC1N(CC(=O)O)CC(=O)N1CCC(O)(CC2CCCC2)CC1
InChIInChI=1S/C36H60N4O8/c41-31(37-17-13-35(47,14-18-37)21-27-7-1-2-8-27)23-39(25-33(43)44)29-11-5-6-12-30(29)40(26-34(45)46)24-32(42)38-19-15-36(48,16-20-38)22-28-9-3-4-10-28/h27-30,47-48H,1-26H2,(H,43,44)(H,45,46)
InChIKeyIQHPWWQEVQIQDH-UHFFFAOYSA-N
XLogP2.94
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.90
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN(CC(=O)N1CCC(O)(CC2CCCC2)CC1)C1CCCCC1N(CC(=O)O)CC(=O)N1CCC(O)(CC2CCCC2)CC1.
What is the InChIKey of 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?
The InChIKey is IQHPWWQEVQIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O8/c41-31(37-17-13-35(47,14-18-37)21-27-7-1-2-8-27)23-39(25-33(43)44)29-11-5-6-12-30(29)40(26-34(45)46)24-32(42)38-19-15-36(48,16-20-38)22-28-9-3-4-10-28/h27-30,47-48H,1-26H2,(H,43,44)(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 676.90 g/mol, XLogP of 2.94, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).