2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese

C26H42MnN6O8 — CID 165376835

IUPAC2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese
SMILESCN1CCN(C(CCC(=O)NCCO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NCCO)C(=O)O)CC1.[Mn]
InChIInChI=1S/C26H42N6O8.Mn/c1-30-11-13-31(21(25(37)38)5-7-23(35)27-9-15-33)17-19-3-2-4-20(29-19)18-32(14-12-30)22(26(39)40)6-8-24(36)28-10-16-34;/h2-4,21-22,33-34H,5-18H2,1H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40);
InChIKeyZACFLZUJCBLMHU-UHFFFAOYSA-N
MW621.59 g/mol
LogP-1.69
Rot. Bonds14

About 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese

2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese (PubChem CID 165376835) has the molecular formula C26H42MnN6O8 and a molecular weight of 621.59 g/mol. Its IUPAC name is 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese.

Molecular Properties

Compound Name2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese
PubChem CID165376835
Molecular FormulaC26H42MnN6O8
Molecular Weight621.59 g/mol
Exact Mass621.24
IUPAC Name2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese
SMILESCN1CCN(C(CCC(=O)NCCO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NCCO)C(=O)O)CC1.[Mn]
InChIInChI=1S/C26H42N6O8.Mn/c1-30-11-13-31(21(25(37)38)5-7-23(35)27-9-15-33)17-19-3-2-4-20(29-19)18-32(14-12-30)22(26(39)40)6-8-24(36)28-10-16-34;/h2-4,21-22,33-34H,5-18H2,1H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40);
InChIKeyZACFLZUJCBLMHU-UHFFFAOYSA-N
XLogP-1.69
TPSA195.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese with MolForge

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Related Compounds

2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486
(2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
CID 164933795
2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
CID 123480031
5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid
CID 170341560
5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid
CID 58455090
2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese
CID 153454650
2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid
CID 159684970
2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 153418648
2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid
CID 153454687
2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
CID 138514586
2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid
CID 158018898

Frequently Asked Questions

What is the IUPAC name of 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese?
The IUPAC name of 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese (CID 165376835) is 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese.
What is the SMILES notation for 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese?
The canonical SMILES for 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese is CN1CCN(C(CCC(=O)NCCO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NCCO)C(=O)O)CC1.[Mn].
What is the InChIKey of 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese?
The InChIKey is ZACFLZUJCBLMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O8.Mn/c1-30-11-13-31(21(25(37)38)5-7-23(35)27-9-15-33)17-19-3-2-4-20(29-19)18-32(14-12-30)22(26(39)40)6-8-24(36)28-10-16-34;/h2-4,21-22,33-34H,5-18H2,1H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40);.
What are the key properties of 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese?
2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese has a molecular weight of 621.59 g/mol, XLogP of -1.69, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese is sourced from PubChem (CID 165376835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).