N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

C39H56N6O5 — CID 160905155

About N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (PubChem CID 160905155) has the molecular formula C39H56N6O5 and a molecular weight of 688.91 g/mol. Its IUPAC name is N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• PubChem CID: 160905155
• Molecular Formula: C39H56N6O5
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.43
• IUPAC Name: N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• SMILES: CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CC2=C(CN(CCO)C2)C1
• InChI: InChI=1S/C39H56N6O5/c1-27(2)19-30(37(48)42-34(15-9-10-16-40)39(50)45-25-31-23-44(17-18-46)24-32(31)26-45)22-36(47)35(21-29-13-7-4-8-14-29)43-38(49)33(41)20-28-11-5-3-6-12-28/h3-8,11-14,27,30,33-35,46H,9-10,15-26,40-41H2,1-2H3,(H,42,48)(H,43,49)
• InChIKey: SQARVMHPRRSKQU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 171.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The IUPAC name of N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (CID 160905155) is N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

What is the SMILES notation for N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The canonical SMILES for N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CC2=C(CN(CCO)C2)C1.

What is the InChIKey of N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The InChIKey is SQARVMHPRRSKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O5/c1-27(2)19-30(37(48)42-34(15-9-10-16-40)39(50)45-25-31-23-44(17-18-46)24-32(31)26-45)22-36(47)35(21-29-13-7-4-8-14-29)43-38(49)33(41)20-28-11-5-3-6-12-28/h3-8,11-14,27,30,33-35,46H,9-10,15-26,40-41H2,1-2H3,(H,42,48)(H,43,49).

What are the key properties of N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide has a molecular weight of 688.91 g/mol, XLogP of 1.97, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 160905155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).