3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C23H30N4O2S — CID 45361017

IUPAC3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C23H30N4O2S/c1-26-18(9-10-21(28)24-15-19-8-5-13-30-19)14-25-23(29)22-20(26)11-12-27(22)16-17-6-3-2-4-7-17/h2-8,13,18,20,22H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t18-,20+,22-/m0/s1
InChIKeyWBCQSNSWTQZSHE-DWLFOUALSA-N
MW426.59 g/mol
LogP2.22
Rot. Bonds7

About 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 45361017) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID45361017
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C23H30N4O2S/c1-26-18(9-10-21(28)24-15-19-8-5-13-30-19)14-25-23(29)22-20(26)11-12-27(22)16-17-6-3-2-4-7-17/h2-8,13,18,20,22H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t18-,20+,22-/m0/s1
InChIKeyWBCQSNSWTQZSHE-DWLFOUALSA-N
XLogP2.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 45361017) is 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1.
What is the InChIKey of 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is WBCQSNSWTQZSHE-DWLFOUALSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-26-18(9-10-21(28)24-15-19-8-5-13-30-19)14-25-23(29)22-20(26)11-12-27(22)16-17-6-3-2-4-7-17/h2-8,13,18,20,22H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t18-,20+,22-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 426.59 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 45361017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).