N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide

C34H44N4O6S2 — CID 162644752

IUPACN-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C34H44N4O6S2/c1-20(2)16-38(46(41,42)24-10-11-28-31(14-24)45-34(37-28)35-23-8-9-23)17-30(39)29(12-21-6-4-3-5-7-21)36-32(40)15-25-22-13-26-27(25)19-44-33(26)43-18-22/h3-7,10-11,14,20,22-23,25-27,29-30,33,39H,8-9,12-13,15-19H2,1-2H3,(H,35,37)(H,36,40)/t22?,25-,26?,27-,29-,30+,33-/m0/s1
InChIKeyIRXIDFSHRKSOSE-ABPHVXMKSA-N
MW668.88 g/mol
LogP4.25
Rot. Bonds14

About N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide

N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide (PubChem CID 162644752) has the molecular formula C34H44N4O6S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide
PubChem CID162644752
Molecular FormulaC34H44N4O6S2
Molecular Weight668.88 g/mol
Exact Mass668.27
IUPAC NameN-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C34H44N4O6S2/c1-20(2)16-38(46(41,42)24-10-11-28-31(14-24)45-34(37-28)35-23-8-9-23)17-30(39)29(12-21-6-4-3-5-7-21)36-32(40)15-25-22-13-26-27(25)19-44-33(26)43-18-22/h3-7,10-11,14,20,22-23,25-27,29-30,33,39H,8-9,12-13,15-19H2,1-2H3,(H,35,37)(H,36,40)/t22?,25-,26?,27-,29-,30+,33-/m0/s1
InChIKeyIRXIDFSHRKSOSE-ABPHVXMKSA-N
XLogP4.25
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide with MolForge

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Related Compounds

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123655791
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 134515315
(2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
CID 166028064
[4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 142698067
2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
CID 154650171
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123422454
[(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 155528111
[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 118292582
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734189
2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 126734199
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 167113123

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide (CID 162644752) is N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.
What is the InChIKey of N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide?
The InChIKey is IRXIDFSHRKSOSE-ABPHVXMKSA-N. The full InChI is InChI=1S/C34H44N4O6S2/c1-20(2)16-38(46(41,42)24-10-11-28-31(14-24)45-34(37-28)35-23-8-9-23)17-30(39)29(12-21-6-4-3-5-7-21)36-32(40)15-25-22-13-26-27(25)19-44-33(26)43-18-22/h3-7,10-11,14,20,22-23,25-27,29-30,33,39H,8-9,12-13,15-19H2,1-2H3,(H,35,37)(H,36,40)/t22?,25-,26?,27-,29-,30+,33-/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide?
N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide has a molecular weight of 668.88 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide is sourced from PubChem (CID 162644752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).