N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

C28H34N4O4 — CID 20640217

IUPACN-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCN2C(=O)C=C[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C28H34N4O4/c1-27(2,29)26(35)30-23(19-36-18-22-11-7-4-8-12-22)25(34)31-15-16-32-24(33)13-14-28(32,20-31)17-21-9-5-3-6-10-21/h3-14,23H,15-20,29H2,1-2H3,(H,30,35)/t23-,28-/m1/s1
InChIKeyOBOXMQFQLJAPEX-QDPGVEIFSA-N
MW490.60 g/mol
LogP1.65
Rot. Bonds9

About N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 20640217) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID20640217
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCN2C(=O)C=C[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C28H34N4O4/c1-27(2,29)26(35)30-23(19-36-18-22-11-7-4-8-12-22)25(34)31-15-16-32-24(33)13-14-28(32,20-31)17-21-9-5-3-6-10-21/h3-14,23H,15-20,29H2,1-2H3,(H,30,35)/t23-,28-/m1/s1
InChIKeyOBOXMQFQLJAPEX-QDPGVEIFSA-N
XLogP1.65
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Related Compounds

[1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 21255916
N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 22293430
N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904427
N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
CID 139833231
N-[(2R)-1-(3a-benzyl-3-oxo-4,6,7,7a-tetrahydro-1H-furo[3,4-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 12972851
N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-4,6,7,7a-tetrahydro-1H-furo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904429
N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
CID 23377717
2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 18365182
N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol
CID 90685315
N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid
CID 22557125
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
N-[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 10190582

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (CID 20640217) is N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCN2C(=O)C=C[C@@]2(Cc2ccccc2)C1.
What is the InChIKey of N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is OBOXMQFQLJAPEX-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-27(2,29)26(35)30-23(19-36-18-22-11-7-4-8-12-22)25(34)31-15-16-32-24(33)13-14-28(32,20-31)17-21-9-5-3-6-10-21/h3-14,23H,15-20,29H2,1-2H3,(H,30,35)/t23-,28-/m1/s1.
What are the key properties of N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 490.60 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 20640217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).