tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C39H65N2O10PS — CID 89341457

IUPACtert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCCCOC(CN(CC(C)(C)OCP(=O)(OCCCC)OCCCC)S(=O)(=O)c1ccc(OC)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H65N2O10PS/c1-10-13-25-47-36(35(28-32-19-17-16-18-20-32)40-37(42)51-38(4,5)6)29-41(53(44,45)34-23-21-33(46-9)22-24-34)30-39(7,8)48-31-52(43,49-26-14-11-2)50-27-15-12-3/h16-24,35-36H,10-15,25-31H2,1-9H3,(H,40,42)
InChIKeyQRGXOWGJYPLAEA-UHFFFAOYSA-N
MW784.99 g/mol
LogP8.59
Rot. Bonds26

About tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 89341457) has the molecular formula C39H65N2O10PS and a molecular weight of 784.99 g/mol. Its IUPAC name is tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID89341457
Molecular FormulaC39H65N2O10PS
Molecular Weight784.99 g/mol
Exact Mass784.41
IUPAC Nametert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCCCOC(CN(CC(C)(C)OCP(=O)(OCCCC)OCCCC)S(=O)(=O)c1ccc(OC)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H65N2O10PS/c1-10-13-25-47-36(35(28-32-19-17-16-18-20-32)40-37(42)51-38(4,5)6)29-41(53(44,45)34-23-21-33(46-9)22-24-34)30-39(7,8)48-31-52(43,49-26-14-11-2)50-27-15-12-3/h16-24,35-36H,10-15,25-31H2,1-9H3,(H,40,42)
InChIKeyQRGXOWGJYPLAEA-UHFFFAOYSA-N
XLogP8.59
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 89341457) is tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is CCCCOC(CN(CC(C)(C)OCP(=O)(OCCCC)OCCCC)S(=O)(=O)c1ccc(OC)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is QRGXOWGJYPLAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N2O10PS/c1-10-13-25-47-36(35(28-32-19-17-16-18-20-32)40-37(42)51-38(4,5)6)29-41(53(44,45)34-23-21-33(46-9)22-24-34)30-39(7,8)48-31-52(43,49-26-14-11-2)50-27-15-12-3/h16-24,35-36H,10-15,25-31H2,1-9H3,(H,40,42).
What are the key properties of tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 784.99 g/mol, XLogP of 8.59, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 89341457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).