2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid

C33H57N9O12 — CID 70435871

IUPAC2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN(CC(=O)N(C1CNCCO1)C1CNCCO1)CC1CCCC(CN(CC(=O)O)CC(=O)N(C2CNCCO2)C2CNCCO2)N1CC(=O)O
InChIInChI=1S/C33H57N9O12/c43-25(41(27-12-34-4-8-51-27)28-13-35-5-9-52-28)18-38(20-31(45)46)16-23-2-1-3-24(40(23)22-33(49)50)17-39(21-32(47)48)19-26(44)42(29-14-36-6-10-53-29)30-15-37-7-11-54-30/h23-24,27-30,34-37H,1-22H2,(H,45,46)(H,47,48)(H,49,50)
InChIKeyHOZFGDNAPRWAPJ-UHFFFAOYSA-N
MW771.87 g/mol
LogP-4.49
Rot. Bonds18

About 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid

2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 70435871) has the molecular formula C33H57N9O12 and a molecular weight of 771.87 g/mol. Its IUPAC name is 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid
PubChem CID70435871
Molecular FormulaC33H57N9O12
Molecular Weight771.87 g/mol
Exact Mass771.41
IUPAC Name2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN(CC(=O)N(C1CNCCO1)C1CNCCO1)CC1CCCC(CN(CC(=O)O)CC(=O)N(C2CNCCO2)C2CNCCO2)N1CC(=O)O
InChIInChI=1S/C33H57N9O12/c43-25(41(27-12-34-4-8-51-27)28-13-35-5-9-52-28)18-38(20-31(45)46)16-23-2-1-3-24(40(23)22-33(49)50)17-39(21-32(47)48)19-26(44)42(29-14-36-6-10-53-29)30-15-37-7-11-54-30/h23-24,27-30,34-37H,1-22H2,(H,45,46)(H,47,48)(H,49,50)
InChIKeyHOZFGDNAPRWAPJ-UHFFFAOYSA-N
XLogP-4.49
TPSA247.28 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.87
LogP ≤ 5-4.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid (CID 70435871) is 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid is O=C(O)CN(CC(=O)N(C1CNCCO1)C1CNCCO1)CC1CCCC(CN(CC(=O)O)CC(=O)N(C2CNCCO2)C2CNCCO2)N1CC(=O)O.
What is the InChIKey of 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is HOZFGDNAPRWAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N9O12/c43-25(41(27-12-34-4-8-51-27)28-13-35-5-9-52-28)18-38(20-31(45)46)16-23-2-1-3-24(40(23)22-33(49)50)17-39(21-32(47)48)19-26(44)42(29-14-36-6-10-53-29)30-15-37-7-11-54-30/h23-24,27-30,34-37H,1-22H2,(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid?
2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 771.87 g/mol, XLogP of -4.49, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[[carboxymethyl-[2-[di(morpholin-2-yl)amino]-2-oxoethyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70435871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).