2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)

C21H31MnN3O7+2 — CID 155766831

IUPAC2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
SMILESCC(C)Oc1cccnc1CN(CC(=O)O)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.[Mn+2]
InChIInChI=1S/C21H31N3O7.Mn/c1-14(2)31-18-8-5-9-22-15(18)10-23(11-19(25)26)16-6-3-4-7-17(16)24(12-20(27)28)13-21(29)30;/h5,8-9,14,16-17H,3-4,6-7,10-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30);/q;+2/t16-,17?;/m0./s1
InChIKeyPWKIBWUUAUNTNU-KHTASDDNSA-N
MW492.43 g/mol
LogP1.54
Rot. Bonds12

About 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+) (PubChem CID 155766831) has the molecular formula C21H31MnN3O7+2 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+).

Molecular Properties

Compound Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
PubChem CID155766831
Molecular FormulaC21H31MnN3O7+2
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
SMILESCC(C)Oc1cccnc1CN(CC(=O)O)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.[Mn+2]
InChIInChI=1S/C21H31N3O7.Mn/c1-14(2)31-18-8-5-9-22-15(18)10-23(11-19(25)26)16-6-3-4-7-17(16)24(12-20(27)28)13-21(29)30;/h5,8-9,14,16-17H,3-4,6-7,10-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30);/q;+2/t16-,17?;/m0./s1
InChIKeyPWKIBWUUAUNTNU-KHTASDDNSA-N
XLogP1.54
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)?
The IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+) (CID 155766831) is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+).
What is the SMILES notation for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)?
The canonical SMILES for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+) is CC(C)Oc1cccnc1CN(CC(=O)O)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.[Mn+2].
What is the InChIKey of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)?
The InChIKey is PWKIBWUUAUNTNU-KHTASDDNSA-N. The full InChI is InChI=1S/C21H31N3O7.Mn/c1-14(2)31-18-8-5-9-22-15(18)10-23(11-19(25)26)16-6-3-4-7-17(16)24(12-20(27)28)13-21(29)30;/h5,8-9,14,16-17H,3-4,6-7,10-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30);/q;+2/t16-,17?;/m0./s1.
What are the key properties of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)?
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+) has a molecular weight of 492.43 g/mol, XLogP of 1.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+) is sourced from PubChem (CID 155766831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).