tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate

C31H44N4O10S — CID 142011926

IUPACtert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate
SMILESCC(O)C(Cc1ccccc1)NC(=O)ON(CC(C)(C)CCNC(=O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H44N4O10S/c1-21(36)24(16-22-10-8-7-9-11-22)34-29(39)45-35(46(40,41)23-12-13-25-26(17-23)43-20-42-25)19-31(5,6)14-15-32-27(37)18-33-28(38)44-30(2,3)4/h7-13,17,21,24,36H,14-16,18-20H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)
InChIKeyGDCXSABLKCRRME-UHFFFAOYSA-N
MW664.78 g/mol
LogP3.10
Rot. Bonds14

About tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate (PubChem CID 142011926) has the molecular formula C31H44N4O10S and a molecular weight of 664.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate
PubChem CID142011926
Molecular FormulaC31H44N4O10S
Molecular Weight664.78 g/mol
Exact Mass664.28
IUPAC Nametert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate
SMILESCC(O)C(Cc1ccccc1)NC(=O)ON(CC(C)(C)CCNC(=O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H44N4O10S/c1-21(36)24(16-22-10-8-7-9-11-22)34-29(39)45-35(46(40,41)23-12-13-25-26(17-23)43-20-42-25)19-31(5,6)14-15-32-27(37)18-33-28(38)44-30(2,3)4/h7-13,17,21,24,36H,14-16,18-20H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)
InChIKeyGDCXSABLKCRRME-UHFFFAOYSA-N
XLogP3.10
TPSA181.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.78
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate (CID 142011926) is tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate is CC(O)C(Cc1ccccc1)NC(=O)ON(CC(C)(C)CCNC(=O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate?
The InChIKey is GDCXSABLKCRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O10S/c1-21(36)24(16-22-10-8-7-9-11-22)34-29(39)45-35(46(40,41)23-12-13-25-26(17-23)43-20-42-25)19-31(5,6)14-15-32-27(37)18-33-28(38)44-30(2,3)4/h7-13,17,21,24,36H,14-16,18-20H2,1-6H3,(H,32,37)(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate has a molecular weight of 664.78 g/mol, XLogP of 3.10, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[1,3-benzodioxol-5-ylsulfonyl-[(3-hydroxy-1-phenylbutan-2-yl)carbamoyloxy]amino]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 142011926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).