N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

C43H61F6N7O9 — CID 146586351

About N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 146586351) has the molecular formula C43H61F6N7O9 and a molecular weight of 933.99 g/mol. Its IUPAC name is N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 146586351
• Molecular Formula: C43H61F6N7O9
• Molecular Weight: 933.99 g/mol
• Exact Mass: 933.44
• IUPAC Name: N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC2(CC1)CN(CCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H59N7O5.2C2HF3O2/c1-28(2)23-33(36(49)42-32(15-9-10-18-40)38(51)46-19-16-39(17-20-46)26-45(27-39)21-22-47)44-37(50)34(25-30-13-7-4-8-14-30)43-35(48)31(41)24-29-11-5-3-6-12-29;2*3-2(4,5)1(6)7/h3-8,11-14,28,31-34,47H,9-10,15-27,40-41H2,1-2H3,(H,42,49)(H,43,48)(H,44,50);2*(H,6,7)
• InChIKey: NFZSXDKVFYRZGR-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 257.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.99
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (CID 146586351) is N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC2(CC1)CN(CCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NFZSXDKVFYRZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N7O5.2C2HF3O2/c1-28(2)23-33(36(49)42-32(15-9-10-18-40)38(51)46-19-16-39(17-20-46)26-45(27-39)21-22-47)44-37(50)34(25-30-13-7-4-8-14-30)43-35(48)31(41)24-29-11-5-3-6-12-29;2*3-2(4,5)1(6)7/h3-8,11-14,28,31-34,47H,9-10,15-27,40-41H2,1-2H3,(H,42,49)(H,43,48)(H,44,50);2*(H,6,7).

What are the key properties of N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 933.99 g/mol, XLogP of 2.61, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 146586351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).