butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid

C42H66N5O7P — CID 142041938

IUPACbutane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid
SMILESCCC/C=C1\CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCP(=O)(O)OCc1ccccc1.COn1cc(C)c2ccccc21
InChIInChI=1S/C16H26N4O3.C12H19O3P.C10H11NO.C4H10/c1-2-3-6-12-9-17-14(21)10-18-15(22)11-19-16(23)13-7-4-5-8-20(12)13;1-2-3-7-10-16(13,14)15-11-12-8-5-4-6-9-12;1-8-7-11(12-2)10-6-4-3-5-9(8)10;1-3-4-2/h6,13H,2-5,7-11H2,1H3,(H,17,21)(H,18,22)(H,19,23);4-6,8-9H,2-3,7,10-11H2,1H3,(H,13,14);3-7H,1-2H3;3-4H2,1-2H3/b12-6+;;;
InChIKeyHCIGANUMPUCCIX-GYQWYHFPSA-N
MW783.99 g/mol
LogP7.28
Rot. Bonds11

About butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid

butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid (PubChem CID 142041938) has the molecular formula C42H66N5O7P and a molecular weight of 783.99 g/mol. Its IUPAC name is butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid.

Molecular Properties

Compound Namebutane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid
PubChem CID142041938
Molecular FormulaC42H66N5O7P
Molecular Weight783.99 g/mol
Exact Mass783.47
IUPAC Namebutane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid
SMILESCCC/C=C1\CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCP(=O)(O)OCc1ccccc1.COn1cc(C)c2ccccc21
InChIInChI=1S/C16H26N4O3.C12H19O3P.C10H11NO.C4H10/c1-2-3-6-12-9-17-14(21)10-18-15(22)11-19-16(23)13-7-4-5-8-20(12)13;1-2-3-7-10-16(13,14)15-11-12-8-5-4-6-9-12;1-8-7-11(12-2)10-6-4-3-5-9(8)10;1-3-4-2/h6,13H,2-5,7-11H2,1H3,(H,17,21)(H,18,22)(H,19,23);4-6,8-9H,2-3,7,10-11H2,1H3,(H,13,14);3-7H,1-2H3;3-4H2,1-2H3/b12-6+;;;
InChIKeyHCIGANUMPUCCIX-GYQWYHFPSA-N
XLogP7.28
TPSA151.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.99
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid with MolForge

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Related Compounds

1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 142041951
[(Z)-octadec-9-enyl]-phenylmethoxyphosphinic acid
CID 139947168
(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 91819781
butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041991
4-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butanal
CID 101068980
butane;2-formamido-N-[2-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]acetamide;1-methoxy-3-methylindole;N-methylhexanamide
CID 145401551
S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate
CID 101068917
4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one
CID 158488032
(3S,6R,9R,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 164619879
methyl 6-[(3S,6S,9S)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate
CID 59061149
(3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 158046730
2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041830

Frequently Asked Questions

What is the IUPAC name of butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid?
The IUPAC name of butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid (CID 142041938) is butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid.
What is the SMILES notation for butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid?
The canonical SMILES for butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid is CCC/C=C1\CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCP(=O)(O)OCc1ccccc1.COn1cc(C)c2ccccc21.
What is the InChIKey of butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid?
The InChIKey is HCIGANUMPUCCIX-GYQWYHFPSA-N. The full InChI is InChI=1S/C16H26N4O3.C12H19O3P.C10H11NO.C4H10/c1-2-3-6-12-9-17-14(21)10-18-15(22)11-19-16(23)13-7-4-5-8-20(12)13;1-2-3-7-10-16(13,14)15-11-12-8-5-4-6-9-12;1-8-7-11(12-2)10-6-4-3-5-9(8)10;1-3-4-2/h6,13H,2-5,7-11H2,1H3,(H,17,21)(H,18,22)(H,19,23);4-6,8-9H,2-3,7,10-11H2,1H3,(H,13,14);3-7H,1-2H3;3-4H2,1-2H3/b12-6+;;;.
What are the key properties of butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid?
butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid has a molecular weight of 783.99 g/mol, XLogP of 7.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid is sourced from PubChem (CID 142041938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).