(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C30H35N3OS — CID 89068637

IUPAC(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NSc3ccccc3)c3ccccc3)CC2C1
InChIInChI=1S/C30H35N3OS/c1-22-10-9-11-23(2)29(22)30(34)33-20-25-18-32(19-26(25)21-33)17-16-28(24-12-5-3-6-13-24)31-35-27-14-7-4-8-15-27/h3-15,25-26,28,31H,16-21H2,1-2H3/t25?,26?,28-/m0/s1
InChIKeyFGUWPLAELTYFJF-ZRZZZMTFSA-N
MW485.70 g/mol
LogP5.74
Rot. Bonds8

About (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 89068637) has the molecular formula C30H35N3OS and a molecular weight of 485.70 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID89068637
Molecular FormulaC30H35N3OS
Molecular Weight485.70 g/mol
Exact Mass485.25
IUPAC Name(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NSc3ccccc3)c3ccccc3)CC2C1
InChIInChI=1S/C30H35N3OS/c1-22-10-9-11-23(2)29(22)30(34)33-20-25-18-32(19-26(25)21-33)17-16-28(24-12-5-3-6-13-24)31-35-27-14-7-4-8-15-27/h3-15,25-26,28,31H,16-21H2,1-2H3/t25?,26?,28-/m0/s1
InChIKeyFGUWPLAELTYFJF-ZRZZZMTFSA-N
XLogP5.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 89068637) is (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NSc3ccccc3)c3ccccc3)CC2C1.
What is the InChIKey of (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is FGUWPLAELTYFJF-ZRZZZMTFSA-N. The full InChI is InChI=1S/C30H35N3OS/c1-22-10-9-11-23(2)29(22)30(34)33-20-25-18-32(19-26(25)21-33)17-16-28(24-12-5-3-6-13-24)31-35-27-14-7-4-8-15-27/h3-15,25-26,28,31H,16-21H2,1-2H3/t25?,26?,28-/m0/s1.
What are the key properties of (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 485.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 89068637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).