2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide

C29H36FN5O3 — CID 75095741

About 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide

2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide (PubChem CID 75095741) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide
• PubChem CID: 75095741
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide
• SMILES: COC(C)C(NC(=O)C(C)N)C(=O)N1CCC2NCC(c3cn(Cc4ccccc4)c4cc(F)ccc34)C21
• InChI: InChI=1S/C29H36FN5O3/c1-17(31)28(36)33-26(18(2)38-3)29(37)35-12-11-24-27(35)22(14-32-24)23-16-34(15-19-7-5-4-6-8-19)25-13-20(30)9-10-21(23)25/h4-10,13,16-18,22,24,26-27,32H,11-12,14-15,31H2,1-3H3,(H,33,36)
• InChIKey: LDUBECIZUPSFRT-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 101.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide?

The IUPAC name of 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide (CID 75095741) is 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide?

The canonical SMILES for 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide is COC(C)C(NC(=O)C(C)N)C(=O)N1CCC2NCC(c3cn(Cc4ccccc4)c4cc(F)ccc34)C21.

What is the InChIKey of 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide?

The InChIKey is LDUBECIZUPSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-17(31)28(36)33-26(18(2)38-3)29(37)35-12-11-24-27(35)22(14-32-24)23-16-34(15-19-7-5-4-6-8-19)25-13-20(30)9-10-21(23)25/h4-10,13,16-18,22,24,26-27,32H,11-12,14-15,31H2,1-3H3,(H,33,36).

What are the key properties of 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide?

2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide has a molecular weight of 521.64 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 75095741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).