2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid

C28H44N4O8 — CID 145143463

IUPAC2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)N1C2CC[C@@H]1CC(O)C2)C1CCCCC1N(CC(=O)O)CC(=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C28H44N4O8/c33-21-9-17-5-6-18(10-21)31(17)25(35)13-29(15-27(37)38)23-3-1-2-4-24(23)30(16-28(39)40)14-26(36)32-19-7-8-20(32)12-22(34)11-19/h17-24,33-34H,1-16H2,(H,37,38)(H,39,40)/t17-,18+,19-,20?,21?,22?,23?,24?/m1/s1
InChIKeyXQISJNBTWKEHSP-HHFDXUHQSA-N
MW564.68 g/mol
LogP0.10
Rot. Bonds10

About 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid

2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid (PubChem CID 145143463) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid
PubChem CID145143463
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)N1C2CC[C@@H]1CC(O)C2)C1CCCCC1N(CC(=O)O)CC(=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C28H44N4O8/c33-21-9-17-5-6-18(10-21)31(17)25(35)13-29(15-27(37)38)23-3-1-2-4-24(23)30(16-28(39)40)14-26(36)32-19-7-8-20(32)12-22(34)11-19/h17-24,33-34H,1-16H2,(H,37,38)(H,39,40)/t17-,18+,19-,20?,21?,22?,23?,24?/m1/s1
InChIKeyXQISJNBTWKEHSP-HHFDXUHQSA-N
XLogP0.10
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-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-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid (CID 145143463) is 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CC(=O)N1C2CC[C@@H]1CC(O)C2)C1CCCCC1N(CC(=O)O)CC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid?
The InChIKey is XQISJNBTWKEHSP-HHFDXUHQSA-N. The full InChI is InChI=1S/C28H44N4O8/c33-21-9-17-5-6-18(10-21)31(17)25(35)13-29(15-27(37)38)23-3-1-2-4-24(23)30(16-28(39)40)14-26(36)32-19-7-8-20(32)12-22(34)11-19/h17-24,33-34H,1-16H2,(H,37,38)(H,39,40)/t17-,18+,19-,20?,21?,22?,23?,24?/m1/s1.
What are the key properties of 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid?
2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid has a molecular weight of 564.68 g/mol, XLogP of 0.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 145143463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).