N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide

C24H30N4O2 — CID 69147922

IUPACN-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CC3CN(CC[C@H](N)c4ccccc4)CC3C2)c1
InChIInChI=1S/C24H30N4O2/c1-17(29)26-22-9-5-8-19(12-22)24(30)28-15-20-13-27(14-21(20)16-28)11-10-23(25)18-6-3-2-4-7-18/h2-9,12,20-21,23H,10-11,13-16,25H2,1H3,(H,26,29)/t20?,21?,23-/m0/s1
InChIKeyWQBGRQJNZOBOGY-BBHUYCHWSA-N
MW406.53 g/mol
LogP2.74
Rot. Bonds6

About N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide

N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide (PubChem CID 69147922) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
PubChem CID69147922
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CC3CN(CC[C@H](N)c4ccccc4)CC3C2)c1
InChIInChI=1S/C24H30N4O2/c1-17(29)26-22-9-5-8-19(12-22)24(30)28-15-20-13-27(14-21(20)16-28)11-10-23(25)18-6-3-2-4-7-18/h2-9,12,20-21,23H,10-11,13-16,25H2,1H3,(H,26,29)/t20?,21?,23-/m0/s1
InChIKeyWQBGRQJNZOBOGY-BBHUYCHWSA-N
XLogP2.74
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dichlorophenyl)methanone
CID 69147102
N-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 106671409
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methoxyphenyl)methanone
CID 69148060
N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]acetamide
CID 55178587
(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 166317665
N-[3-(3,5-dimethyl-4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 110662564
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
CID 69149268
N-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 82354357
N-[3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]acetamide
CID 9337376

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide (CID 69147922) is N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CC3CN(CC[C@H](N)c4ccccc4)CC3C2)c1.
What is the InChIKey of N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide?
The InChIKey is WQBGRQJNZOBOGY-BBHUYCHWSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-17(29)26-22-9-5-8-19(12-22)24(30)28-15-20-13-27(14-21(20)16-28)11-10-23(25)18-6-3-2-4-7-18/h2-9,12,20-21,23H,10-11,13-16,25H2,1H3,(H,26,29)/t20?,21?,23-/m0/s1.
What are the key properties of N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide?
N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide is sourced from PubChem (CID 69147922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).