tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C28H39N3O7S — CID 21348257

IUPACtert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O7S/c1-27(2,3)37-25(33)23(14-10-11-19-29-26(34)38-28(4,5)6)31-39(35,36)22-17-15-21(16-18-22)30-24(32)20-12-8-7-9-13-20/h7-9,12-13,15-18,23,31H,10-11,14,19H2,1-6H3,(H,29,34)(H,30,32)
InChIKeyZSAOMAIDLVFXAM-UHFFFAOYSA-N
MW561.70 g/mol
LogP4.62
Rot. Bonds11

About tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 21348257) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID21348257
Molecular FormulaC28H39N3O7S
Molecular Weight561.70 g/mol
Exact Mass561.25
IUPAC Nametert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O7S/c1-27(2,3)37-25(33)23(14-10-11-19-29-26(34)38-28(4,5)6)31-39(35,36)22-17-15-21(16-18-22)30-24(32)20-12-8-7-9-13-20/h7-9,12-13,15-18,23,31H,10-11,14,19H2,1-6H3,(H,29,34)(H,30,32)
InChIKeyZSAOMAIDLVFXAM-UHFFFAOYSA-N
XLogP4.62
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22456298
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3763308
tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate
CID 71275657
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate
CID 59895987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 21348257) is tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ZSAOMAIDLVFXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-27(2,3)37-25(33)23(14-10-11-19-29-26(34)38-28(4,5)6)31-39(35,36)22-17-15-21(16-18-22)30-24(32)20-12-8-7-9-13-20/h7-9,12-13,15-18,23,31H,10-11,14,19H2,1-6H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 561.70 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 21348257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).