tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate

C32H42N4O9S — CID 56610650

IUPACtert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC(C)(C)C)cc(=O)n2c1
InChIInChI=1S/C32H42N4O9S/c1-31(2,3)44-29(39)26(35-46(41,42)25-12-8-7-9-13-25)20-34-28(38)22-18-23-14-15-24(21-36(23)27(37)19-22)43-17-11-10-16-33-30(40)45-32(4,5)6/h7-9,12-15,18-19,21,26,35H,10-11,16-17,20H2,1-6H3,(H,33,40)(H,34,38)/t26-/m0/s1
InChIKeyGBOQCFXMHUIIEI-SANMLTNESA-N
MW658.77 g/mol
LogP3.40
Rot. Bonds13

About tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate

tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate (PubChem CID 56610650) has the molecular formula C32H42N4O9S and a molecular weight of 658.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate
PubChem CID56610650
Molecular FormulaC32H42N4O9S
Molecular Weight658.77 g/mol
Exact Mass658.27
IUPAC Nametert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC(C)(C)C)cc(=O)n2c1
InChIInChI=1S/C32H42N4O9S/c1-31(2,3)44-29(39)26(35-46(41,42)25-12-8-7-9-13-25)20-34-28(38)22-18-23-14-15-24(21-36(23)27(37)19-22)43-17-11-10-16-33-30(40)45-32(4,5)6/h7-9,12-15,18-19,21,26,35H,10-11,16-17,20H2,1-6H3,(H,33,40)(H,34,38)/t26-/m0/s1
InChIKeyGBOQCFXMHUIIEI-SANMLTNESA-N
XLogP3.40
TPSA170.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.77
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 56622178
2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
CID 22988058
CID 59100116
CID 59100116
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride
CID 159125656
(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 56618133
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
CID 135972090
3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium
CID 135706639
3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium
CID 135972091
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride
CID 160658973
tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
CID 15850727
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate (CID 56610650) is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate is CC(C)(C)OC(=O)NCCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC(C)(C)C)cc(=O)n2c1.
What is the InChIKey of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate?
The InChIKey is GBOQCFXMHUIIEI-SANMLTNESA-N. The full InChI is InChI=1S/C32H42N4O9S/c1-31(2,3)44-29(39)26(35-46(41,42)25-12-8-7-9-13-25)20-34-28(38)22-18-23-14-15-24(21-36(23)27(37)19-22)43-17-11-10-16-33-30(40)45-32(4,5)6/h7-9,12-15,18-19,21,26,35H,10-11,16-17,20H2,1-6H3,(H,33,40)(H,34,38)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate?
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate has a molecular weight of 658.77 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 56610650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).