2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C27H34N4O3 — CID 69149212

IUPAC2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)Nc3ccccc3)CC2C1)c1ccccc1)C1CCOC1
InChIInChI=1S/C27H34N4O3/c32-26(21-12-14-34-19-21)29-25(20-7-3-1-4-8-20)11-13-30-15-22-17-31(18-23(22)16-30)27(33)28-24-9-5-2-6-10-24/h1-10,21-23,25H,11-19H2,(H,28,33)(H,29,32)/t21?,22?,23?,25-/m0/s1
InChIKeyNXQUIPODYASIOM-RIFKOICESA-N
MW462.59 g/mol
LogP3.37
Rot. Bonds7

About 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 69149212) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID69149212
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)Nc3ccccc3)CC2C1)c1ccccc1)C1CCOC1
InChIInChI=1S/C27H34N4O3/c32-26(21-12-14-34-19-21)29-25(20-7-3-1-4-8-20)11-13-30-15-22-17-31(18-23(22)16-30)27(33)28-24-9-5-2-6-10-24/h1-10,21-23,25H,11-19H2,(H,28,33)(H,29,32)/t21?,22?,23?,25-/m0/s1
InChIKeyNXQUIPODYASIOM-RIFKOICESA-N
XLogP3.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 69145912
N-[3-[(3aS)-5-(thiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90698648
N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91270068
N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90742547
N-[3-[(3aS)-5-(4-cyanobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91161605
N-[3-[(3aS)-5-(quinoxaline-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 11714218
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
CID 69148678
N-[3-[(3aS)-5-(3,5-diethyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 69365036
N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
N-[3-[(3aS)-5-(4-chloro-1-ethylpyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91503671
methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate
CID 69149337
[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate
CID 69149614

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 69149212) is 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(N[C@@H](CCN1CC2CN(C(=O)Nc3ccccc3)CC2C1)c1ccccc1)C1CCOC1.
What is the InChIKey of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is NXQUIPODYASIOM-RIFKOICESA-N. The full InChI is InChI=1S/C27H34N4O3/c32-26(21-12-14-34-19-21)29-25(20-7-3-1-4-8-20)11-13-30-15-22-17-31(18-23(22)16-30)27(33)28-24-9-5-2-6-10-24/h1-10,21-23,25H,11-19H2,(H,28,33)(H,29,32)/t21?,22?,23?,25-/m0/s1.
What are the key properties of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 69149212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).