(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C20H36N4O3 — CID 45361222

IUPAC(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C
InChIInChI=1S/C20H36N4O3/c1-20(2,3)13-24-10-8-16-18(24)19(27)21-11-14(22(16)4)5-6-17(26)23-9-7-15(25)12-23/h14-16,18,25H,5-13H2,1-4H3,(H,21,27)/t14-,15+,16+,18-/m0/s1
InChIKeyDLZCXTNDNGQLJU-LHHMISFZSA-N
MW380.53 g/mol
LogP0.28
Rot. Bonds4

About (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361222) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361222
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C
InChIInChI=1S/C20H36N4O3/c1-20(2,3)13-24-10-8-16-18(24)19(27)21-11-14(22(16)4)5-6-17(26)23-9-7-15(25)12-23/h14-16,18,25H,5-13H2,1-4H3,(H,21,27)/t14-,15+,16+,18-/m0/s1
InChIKeyDLZCXTNDNGQLJU-LHHMISFZSA-N
XLogP0.28
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Related Compounds

(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-(oxan-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 28961141
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360869
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361208
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361183
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361193
(2S,5aS,8aR)-6-cyclohexyl-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361211
(2S,5aS,8aR)-6-cyclohexyl-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361226
(3R)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 130258040
(3R)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 130258054
N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 130258379
N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 130258383
(2S,5aS,8aR)-6-(cyclopropylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361206

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361222) is (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C.
What is the InChIKey of (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is DLZCXTNDNGQLJU-LHHMISFZSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-20(2,3)13-24-10-8-16-18(24)19(27)21-11-14(22(16)4)5-6-17(26)23-9-7-15(25)12-23/h14-16,18,25H,5-13H2,1-4H3,(H,21,27)/t14-,15+,16+,18-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 380.53 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).