tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid

C34H61N4O12P — CID 159633456

IUPACtert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid
SMILESCOCCOCCCCNC(=O)CN(CC(=O)NCCOCCOC)C(Cc1ccc(OP(=O)(O)C(C)(C)C)cc1)C(=O)NCCOCCOC
InChIInChI=1S/C34H61N4O12P/c1-34(2,3)51(42,43)50-29-11-9-28(10-12-29)25-30(33(41)37-15-18-49-24-21-46-6)38(27-32(40)36-14-17-48-23-20-45-5)26-31(39)35-13-7-8-16-47-22-19-44-4/h9-12,30H,7-8,13-27H2,1-6H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)
InChIKeyMPKZABGMWPWCRQ-UHFFFAOYSA-N
MW748.85 g/mol
LogP1.38
Rot. Bonds30

About tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid

tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid (PubChem CID 159633456) has the molecular formula C34H61N4O12P and a molecular weight of 748.85 g/mol. Its IUPAC name is tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid.

Molecular Properties

Compound Nametert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid
PubChem CID159633456
Molecular FormulaC34H61N4O12P
Molecular Weight748.85 g/mol
Exact Mass748.40
IUPAC Nametert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid
SMILESCOCCOCCCCNC(=O)CN(CC(=O)NCCOCCOC)C(Cc1ccc(OP(=O)(O)C(C)(C)C)cc1)C(=O)NCCOCCOC
InChIInChI=1S/C34H61N4O12P/c1-34(2,3)51(42,43)50-29-11-9-28(10-12-29)25-30(33(41)37-15-18-49-24-21-46-6)38(27-32(40)36-14-17-48-23-20-45-5)26-31(39)35-13-7-8-16-47-22-19-44-4/h9-12,30H,7-8,13-27H2,1-6H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)
InChIKeyMPKZABGMWPWCRQ-UHFFFAOYSA-N
XLogP1.38
TPSA192.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide
CID 166686747
[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid
CID 166980177
[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157410789
[4-[[4-[(2S)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126762086
[4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126761995
[4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157155246
[4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 130340547
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane
CID 159170597
tert-butyl 2-[4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxohexyl]phenoxy]acetate
CID 158117131
(2R)-2-(dimethylamino)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 95156104
N-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133236577

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid?
The IUPAC name of tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid (CID 159633456) is tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid.
What is the SMILES notation for tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid?
The canonical SMILES for tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid is COCCOCCCCNC(=O)CN(CC(=O)NCCOCCOC)C(Cc1ccc(OP(=O)(O)C(C)(C)C)cc1)C(=O)NCCOCCOC.
What is the InChIKey of tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid?
The InChIKey is MPKZABGMWPWCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N4O12P/c1-34(2,3)51(42,43)50-29-11-9-28(10-12-29)25-30(33(41)37-15-18-49-24-21-46-6)38(27-32(40)36-14-17-48-23-20-45-5)26-31(39)35-13-7-8-16-47-22-19-44-4/h9-12,30H,7-8,13-27H2,1-6H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43).
What are the key properties of tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid?
tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid has a molecular weight of 748.85 g/mol, XLogP of 1.38, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid is sourced from PubChem (CID 159633456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).