butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol

C28H53N5O6 — CID 142041873

IUPACbutane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol
SMILESC=C1CNC(=O)C(C(=O)N(C)OC)NC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCC(O)CC
InChIInChI=1S/C16H25N5O5.C8H18O.C4H10/c1-10-8-17-15(24)13(16(25)20(2)26-3)19-12(22)9-18-14(23)11-6-4-5-7-21(10)11;1-3-5-6-7-8(9)4-2;1-3-4-2/h11,13H,1,4-9H2,2-3H3,(H,17,24)(H,18,23)(H,19,22);8-9H,3-7H2,1-2H3;3-4H2,1-2H3
InChIKeyRYANTBZRVDXIAJ-UHFFFAOYSA-N
MW555.76 g/mol
LogP2.25
Rot. Bonds8

About butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol

butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol (PubChem CID 142041873) has the molecular formula C28H53N5O6 and a molecular weight of 555.76 g/mol. Its IUPAC name is butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol.

Molecular Properties

Compound Namebutane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol
PubChem CID142041873
Molecular FormulaC28H53N5O6
Molecular Weight555.76 g/mol
Exact Mass555.40
IUPAC Namebutane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol
SMILESC=C1CNC(=O)C(C(=O)N(C)OC)NC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCC(O)CC
InChIInChI=1S/C16H25N5O5.C8H18O.C4H10/c1-10-8-17-15(24)13(16(25)20(2)26-3)19-12(22)9-18-14(23)11-6-4-5-7-21(10)11;1-3-5-6-7-8(9)4-2;1-3-4-2/h11,13H,1,4-9H2,2-3H3,(H,17,24)(H,18,23)(H,19,22);8-9H,3-7H2,1-2H3;3-4H2,1-2H3
InChIKeyRYANTBZRVDXIAJ-UHFFFAOYSA-N
XLogP2.25
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol?
The IUPAC name of butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol (CID 142041873) is butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol.
What is the SMILES notation for butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol?
The canonical SMILES for butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol is C=C1CNC(=O)C(C(=O)N(C)OC)NC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCC(O)CC.
What is the InChIKey of butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol?
The InChIKey is RYANTBZRVDXIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5.C8H18O.C4H10/c1-10-8-17-15(24)13(16(25)20(2)26-3)19-12(22)9-18-14(23)11-6-4-5-7-21(10)11;1-3-5-6-7-8(9)4-2;1-3-4-2/h11,13H,1,4-9H2,2-3H3,(H,17,24)(H,18,23)(H,19,22);8-9H,3-7H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol?
butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol has a molecular weight of 555.76 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-methoxy-N-methyl-2-methylidene-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-6-carboxamide;octan-3-ol is sourced from PubChem (CID 142041873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).