gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate

C42H73GdN7O15 — CID 145241843

IUPACgadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate
SMILESCO.COC(=O)C(CCCNC(=O)C(CO)CO)N1CCN(C(CCCNC(=O)C(CO)CO)C(C)=O)Cc2cccc(n2)CN(C(CCCNC(=O)C(CO)CO)C(=O)OC)CC1.[Gd]
InChIInChI=1S/C41H69N7O14.CH4O.Gd/c1-28(55)34(10-5-13-42-37(56)29(22-49)23-50)47-18-16-46(35(40(59)61-2)11-6-14-43-38(57)30(24-51)25-52)17-19-48(21-33-9-4-8-32(20-47)45-33)36(41(60)62-3)12-7-15-44-39(58)31(26-53)27-54;1-2;/h4,8-9,29-31,34-36,49-54H,5-7,10-27H2,1-3H3,(H,42,56)(H,43,57)(H,44,58);2H,1H3;
InChIKeyXHWPXBILGKBHRL-UHFFFAOYSA-N
MW1073.33 g/mol
LogP-3.86
Rot. Bonds27

About gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate

gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate (PubChem CID 145241843) has the molecular formula C42H73GdN7O15 and a molecular weight of 1073.33 g/mol. Its IUPAC name is gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate.

Molecular Properties

Compound Namegadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate
PubChem CID145241843
Molecular FormulaC42H73GdN7O15
Molecular Weight1073.33 g/mol
Exact Mass1073.44
IUPAC Namegadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate
SMILESCO.COC(=O)C(CCCNC(=O)C(CO)CO)N1CCN(C(CCCNC(=O)C(CO)CO)C(C)=O)Cc2cccc(n2)CN(C(CCCNC(=O)C(CO)CO)C(=O)OC)CC1.[Gd]
InChIInChI=1S/C41H69N7O14.CH4O.Gd/c1-28(55)34(10-5-13-42-37(56)29(22-49)23-50)47-18-16-46(35(40(59)61-2)11-6-14-43-38(57)30(24-51)25-52)17-19-48(21-33-9-4-8-32(20-47)45-33)36(41(60)62-3)12-7-15-44-39(58)31(26-53)27-54;1-2;/h4,8-9,29-31,34-36,49-54H,5-7,10-27H2,1-3H3,(H,42,56)(H,43,57)(H,44,58);2H,1H3;
InChIKeyXHWPXBILGKBHRL-UHFFFAOYSA-N
XLogP-3.86
TPSA321.19 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.33
LogP ≤ 5-3.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate with MolForge

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Related Compounds

dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
CID 146366430
methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 162608375
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
4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid
CID 172595138
dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate
CID 172595135
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
(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
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
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
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
4-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-2-[9-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;manganese
CID 153454702
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

Frequently Asked Questions

What is the IUPAC name of gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate?
The IUPAC name of gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate (CID 145241843) is gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate.
What is the SMILES notation for gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate?
The canonical SMILES for gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate is CO.COC(=O)C(CCCNC(=O)C(CO)CO)N1CCN(C(CCCNC(=O)C(CO)CO)C(C)=O)Cc2cccc(n2)CN(C(CCCNC(=O)C(CO)CO)C(=O)OC)CC1.[Gd].
What is the InChIKey of gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate?
The InChIKey is XHWPXBILGKBHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N7O14.CH4O.Gd/c1-28(55)34(10-5-13-42-37(56)29(22-49)23-50)47-18-16-46(35(40(59)61-2)11-6-14-43-38(57)30(24-51)25-52)17-19-48(21-33-9-4-8-32(20-47)45-33)36(41(60)62-3)12-7-15-44-39(58)31(26-53)27-54;1-2;/h4,8-9,29-31,34-36,49-54H,5-7,10-27H2,1-3H3,(H,42,56)(H,43,57)(H,44,58);2H,1H3;.
What are the key properties of gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate?
gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate has a molecular weight of 1073.33 g/mol, XLogP of -3.86, 27 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;methanol;methyl 5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-[3-[5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-1-methoxy-1-oxopentan-2-yl]-9-[6-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2-oxohexan-3-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanoate is sourced from PubChem (CID 145241843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).