2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane

C54H86Mn2N6O14+4 — CID 162280673

IUPAC2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane
SMILESCC(C)C(=O)CCC(C(=O)O)N(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.CC(C)C(=O)CCC(C(=O)O)N(Cc1ccccn1)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.CCC.CCC.[Mn+2].[Mn+2]
InChIInChI=1S/2C24H35N3O7.2C3H8.2Mn/c1-16(2)21(28)11-10-20(24(33)34)27(13-17-7-5-6-12-25-17)19-9-4-3-8-18(19)26(14-22(29)30)15-23(31)32;1-16(2)21(28)11-10-20(24(33)34)27(15-23(31)32)19-9-4-3-8-18(19)26(14-22(29)30)13-17-7-5-6-12-25-17;2*1-3-2;;/h2*5-7,12,16,18-20H,3-4,8-11,13-15H2,1-2H3,(H,29,30)(H,31,32)(H,33,34);2*3H2,1-2H3;;/q;;;;2*+2/t18?,19-,20?;18-,19?,20?;;;;/m00..../s1
InChIKeyVPEKQZGQSRXYPD-DZVNERKPSA-N
MW1153.19 g/mol
LogP7.08
Rot. Bonds28

About 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane (PubChem CID 162280673) has the molecular formula C54H86Mn2N6O14+4 and a molecular weight of 1153.19 g/mol. Its IUPAC name is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane.

Molecular Properties

Compound Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane
PubChem CID162280673
Molecular FormulaC54H86Mn2N6O14+4
Molecular Weight1153.19 g/mol
Exact Mass1152.49
IUPAC Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane
SMILESCC(C)C(=O)CCC(C(=O)O)N(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.CC(C)C(=O)CCC(C(=O)O)N(Cc1ccccn1)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.CCC.CCC.[Mn+2].[Mn+2]
InChIInChI=1S/2C24H35N3O7.2C3H8.2Mn/c1-16(2)21(28)11-10-20(24(33)34)27(13-17-7-5-6-12-25-17)19-9-4-3-8-18(19)26(14-22(29)30)15-23(31)32;1-16(2)21(28)11-10-20(24(33)34)27(15-23(31)32)19-9-4-3-8-18(19)26(14-22(29)30)13-17-7-5-6-12-25-17;2*1-3-2;;/h2*5-7,12,16,18-20H,3-4,8-11,13-15H2,1-2H3,(H,29,30)(H,31,32)(H,33,34);2*3H2,1-2H3;;/q;;;;2*+2/t18?,19-,20?;18-,19?,20?;;;;/m00..../s1
InChIKeyVPEKQZGQSRXYPD-DZVNERKPSA-N
XLogP7.08
TPSA296.68 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.19
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane?
The IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane (CID 162280673) is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane.
What is the SMILES notation for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane?
The canonical SMILES for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane is CC(C)C(=O)CCC(C(=O)O)N(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.CC(C)C(=O)CCC(C(=O)O)N(Cc1ccccn1)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.CCC.CCC.[Mn+2].[Mn+2].
What is the InChIKey of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane?
The InChIKey is VPEKQZGQSRXYPD-DZVNERKPSA-N. The full InChI is InChI=1S/2C24H35N3O7.2C3H8.2Mn/c1-16(2)21(28)11-10-20(24(33)34)27(13-17-7-5-6-12-25-17)19-9-4-3-8-18(19)26(14-22(29)30)15-23(31)32;1-16(2)21(28)11-10-20(24(33)34)27(15-23(31)32)19-9-4-3-8-18(19)26(14-22(29)30)13-17-7-5-6-12-25-17;2*1-3-2;;/h2*5-7,12,16,18-20H,3-4,8-11,13-15H2,1-2H3,(H,29,30)(H,31,32)(H,33,34);2*3H2,1-2H3;;/q;;;;2*+2/t18?,19-,20?;18-,19?,20?;;;;/m00..../s1.
What are the key properties of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane?
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane has a molecular weight of 1153.19 g/mol, XLogP of 7.08, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane is sourced from PubChem (CID 162280673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).