[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid

C27H33N3O8S2 — CID 91356728

IUPAC[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid
SMILES[2H]N(C(=O)O)[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H33N3O8S2/c1-17(2)12-30(40(34,35)22-8-9-25-26(11-22)38-16-37-25)13-24(31)23(29-27(32)33)10-19-4-6-21(7-5-19)36-14-20-15-39-18(3)28-20/h4-9,11,15,17,23-24,29,31H,10,12-14,16H2,1-3H3,(H,32,33)/t23-,24+/m0/s1/i/hD
InChIKeyZPCOWFJVXVSKOW-DLTKGUCESA-N
MW592.71 g/mol
LogP3.65
Rot. Bonds13

About [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid (PubChem CID 91356728) has the molecular formula C27H33N3O8S2 and a molecular weight of 592.71 g/mol. Its IUPAC name is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid
PubChem CID91356728
Molecular FormulaC27H33N3O8S2
Molecular Weight592.71 g/mol
Exact Mass592.18
IUPAC Name[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid
SMILES[2H]N(C(=O)O)[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H33N3O8S2/c1-17(2)12-30(40(34,35)22-8-9-25-26(11-22)38-16-37-25)13-24(31)23(29-27(32)33)10-19-4-6-21(7-5-19)36-14-20-15-39-18(3)28-20/h4-9,11,15,17,23-24,29,31H,10,12-14,16H2,1-3H3,(H,32,33)/t23-,24+/m0/s1/i/hD
InChIKeyZPCOWFJVXVSKOW-DLTKGUCESA-N
XLogP3.65
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 142673955
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69010308
[(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69013535
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate
CID 59776967
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 70822906
[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid
CID 69233106
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid
CID 69010114
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 20774224
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 163183334
(3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid
CID 87744210
[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate
CID 143302113
[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate
CID 143302160

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid?
The IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid (CID 91356728) is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid.
What is the SMILES notation for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid?
The canonical SMILES for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid is [2H]N(C(=O)O)[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid?
The InChIKey is ZPCOWFJVXVSKOW-DLTKGUCESA-N. The full InChI is InChI=1S/C27H33N3O8S2/c1-17(2)12-30(40(34,35)22-8-9-25-26(11-22)38-16-37-25)13-24(31)23(29-27(32)33)10-19-4-6-21(7-5-19)36-14-20-15-39-18(3)28-20/h4-9,11,15,17,23-24,29,31H,10,12-14,16H2,1-3H3,(H,32,33)/t23-,24+/m0/s1/i/hD.
What are the key properties of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid?
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid has a molecular weight of 592.71 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]-deuteriocarbamic acid is sourced from PubChem (CID 91356728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).