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

C23H30N4O2S — CID 45360953

IUPAC3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
SMILESCN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1
InChIInChI=1S/C23H30N4O2S/c1-26-18(9-10-21(28)24-14-17-6-3-2-4-7-17)15-25-23(29)22-20(26)11-12-27(22)16-19-8-5-13-30-19/h2-8,13,18,20,22H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t18-,20+,22-/m0/s1
InChIKeyVMZWOVDYQXXGDY-DWLFOUALSA-N
MW426.59 g/mol
LogP2.22
Rot. Bonds7

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

3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide (PubChem CID 45360953) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
PubChem CID45360953
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
SMILESCN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1
InChIInChI=1S/C23H30N4O2S/c1-26-18(9-10-21(28)24-14-17-6-3-2-4-7-17)15-25-23(29)22-20(26)11-12-27(22)16-19-8-5-13-30-19/h2-8,13,18,20,22H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t18-,20+,22-/m0/s1
InChIKeyVMZWOVDYQXXGDY-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)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide with MolForge

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Related Compounds

Proline scaffold, 28
CID 42618125
Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(thien-2-ylmethyl)Gly-Leu-Gly-NH2
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N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
Proline scaffold, 32
CID 42618129
2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
N-Cyclohexyl-2-[cyclopropyl-(2-thiophen-2-yl-acetyl)-amino]-2-(3-methyl-thiophen-2-yl)-acetamide
CID 652619
N-Cyclopentyl-2-[phenethyl-(2-thiophen-2-yl-acetyl)-amino]-2-thiophen-3-yl-acetamide
CID 3202479
2-[Benzyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclopentyl-2-thiophen-3-yl-acetamide
CID 3202484
N-cyclohexyl-2-methyl-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 4306436
1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4782295
Proline scaffold, 8
CID 42618106
Proline scaffold, 12
CID 42618110

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide (CID 45360953) is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide is CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1.
What is the InChIKey of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
The InChIKey is VMZWOVDYQXXGDY-DWLFOUALSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-26-18(9-10-21(28)24-14-17-6-3-2-4-7-17)15-25-23(29)22-20(26)11-12-27(22)16-19-8-5-13-30-19/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)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide 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)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide is sourced from PubChem (CID 45360953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).