tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C44H62N6O3 — CID 161345903

About tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 161345903) has the molecular formula C44H62N6O3 and a molecular weight of 723.02 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• PubChem CID: 161345903
• Molecular Formula: C44H62N6O3
• Molecular Weight: 723.02 g/mol
• Exact Mass: 722.49
• IUPAC Name: tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCN1CC2CNCC2C1)c1ccccc1.Cc1ccnc(C)c1C(=O)N1CC2CN(CC[C@H](C)c3ccccc3)CC2C1
• InChI: InChI=1S/C24H31N3O.C20H31N3O2/c1-17(20-7-5-4-6-8-20)10-12-26-13-21-15-27(16-22(21)14-26)24(28)23-18(2)9-11-25-19(23)3;1-20(2,3)25-19(24)22-18(15-7-5-4-6-8-15)9-10-23-13-16-11-21-12-17(16)14-23/h4-9,11,17,21-22H,10,12-16H2,1-3H3;4-8,16-18,21H,9-14H2,1-3H3,(H,22,24)/t17-,21?,22?;16?,17?,18-/m00/s1
• InChIKey: VNHAEWFJSBDYNH-YTBRMOESSA-N
• XLogP: 6.69
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.02
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The IUPAC name of tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 161345903) is tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

What is the SMILES notation for tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The canonical SMILES for tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is CC(C)(C)OC(=O)N[C@@H](CCN1CC2CNCC2C1)c1ccccc1.Cc1ccnc(C)c1C(=O)N1CC2CN(CC[C@H](C)c3ccccc3)CC2C1.

What is the InChIKey of tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The InChIKey is VNHAEWFJSBDYNH-YTBRMOESSA-N. The full InChI is InChI=1S/C24H31N3O.C20H31N3O2/c1-17(20-7-5-4-6-8-20)10-12-26-13-21-15-27(16-22(21)14-26)24(28)23-18(2)9-11-25-19(23)3;1-20(2,3)25-19(24)22-18(15-7-5-4-6-8-15)9-10-23-13-16-11-21-12-17(16)14-23/h4-9,11,17,21-22H,10,12-16H2,1-3H3;4-8,16-18,21H,9-14H2,1-3H3,(H,22,24)/t17-,21?,22?;16?,17?,18-/m00/s1.

What are the key properties of tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 723.02 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 161345903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).