N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C32H44N6O9 — CID 170516628

About N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 170516628) has the molecular formula C32H44N6O9 and a molecular weight of 656.74 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170516628
• Molecular Formula: C32H44N6O9
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.32
• IUPAC Name: N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)C[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C32H44N6O9/c1-18(40)15-22(10-6-7-13-34-31(45)26-16-21-9-4-5-12-25(21)47-26)28(42)37-23(17-39)29(43)36-20(3)32(46)38-14-8-11-24(38)30(44)35-19(2)27(33)41/h4-5,9,12,16,19-20,22-24,39H,6-8,10-11,13-15,17H2,1-3H3,(H2,33,41)(H,34,45)(H,35,44)(H,36,43)(H,37,42)/t19-,20-,22+,23?,24?/m0/s1
• InChIKey: QZVGCIOUWCXODY-WVFKQDNGSA-N
• XLogP: -0.11
• TPSA: 230.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 170516628) is N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CC(=O)C[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QZVGCIOUWCXODY-WVFKQDNGSA-N. The full InChI is InChI=1S/C32H44N6O9/c1-18(40)15-22(10-6-7-13-34-31(45)26-16-21-9-4-5-12-25(21)47-26)28(42)37-23(17-39)29(43)36-20(3)32(46)38-14-8-11-24(38)30(44)35-19(2)27(33)41/h4-5,9,12,16,19-20,22-24,39H,6-8,10-11,13-15,17H2,1-3H3,(H2,33,41)(H,34,45)(H,35,44)(H,36,43)(H,37,42)/t19-,20-,22+,23?,24?/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 656.74 g/mol, XLogP of -0.11, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170516628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).