(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one

C23H23N5O3S2 — CID 156876015

IUPAC(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
SMILESNCCC[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1
InChIInChI=1S/C23H23N5O3S2/c24-10-4-7-19(16-5-2-1-3-6-16)23(29)27-12-17-13-28(26-21(17)14-27)33(30,31)18-8-9-20-22(11-18)32-15-25-20/h1-3,5-6,8-9,11,13,15,19H,4,7,10,12,14,24H2/t19-/m1/s1
InChIKeyOYQUUGFAEZZFCM-LJQANCHMSA-N
MW481.60 g/mol
LogP3.09
Rot. Bonds7

About (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one

(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one (PubChem CID 156876015) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one.

Molecular Properties

Compound Name(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
PubChem CID156876015
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
SMILESNCCC[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1
InChIInChI=1S/C23H23N5O3S2/c24-10-4-7-19(16-5-2-1-3-6-16)23(29)27-12-17-13-28(26-21(17)14-27)33(30,31)18-8-9-20-22(11-18)32-15-25-20/h1-3,5-6,8-9,11,13,15,19H,4,7,10,12,14,24H2/t19-/m1/s1
InChIKeyOYQUUGFAEZZFCM-LJQANCHMSA-N
XLogP3.09
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one?
The IUPAC name of (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one (CID 156876015) is (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one.
What is the SMILES notation for (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one?
The canonical SMILES for (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one is NCCC[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1.
What is the InChIKey of (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one?
The InChIKey is OYQUUGFAEZZFCM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c24-10-4-7-19(16-5-2-1-3-6-16)23(29)27-12-17-13-28(26-21(17)14-27)33(30,31)18-8-9-20-22(11-18)32-15-25-20/h1-3,5-6,8-9,11,13,15,19H,4,7,10,12,14,24H2/t19-/m1/s1.
What are the key properties of (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one?
(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one has a molecular weight of 481.60 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one is sourced from PubChem (CID 156876015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).