6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid

C26H35N5O9 — CID 59052524

About 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid

6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid (PubChem CID 59052524) has the molecular formula C26H35N5O9 and a molecular weight of 561.59 g/mol. Its IUPAC name is 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid
• PubChem CID: 59052524
• Molecular Formula: C26H35N5O9
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.24
• IUPAC Name: 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)CN1CCCC(NC(=O)CCCCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H35N5O9/c27-20(32)14-18(24(37)30-19(26(39)40)13-16-7-2-1-3-8-16)29-22(34)15-31-12-6-9-17(25(31)38)28-21(33)10-4-5-11-23(35)36/h1-3,7-8,17-19H,4-6,9-15H2,(H2,27,32)(H,28,33)(H,29,34)(H,30,37)(H,35,36)(H,39,40)/t17?,18-,19-/m0/s1
• InChIKey: STFBDAZUPYUUGX-MNNMKWMVSA-N
• XLogP: -1.09
• TPSA: 225.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid (CID 59052524) is 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid is NC(=O)C[C@H](NC(=O)CN1CCCC(NC(=O)CCCCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid?

The InChIKey is STFBDAZUPYUUGX-MNNMKWMVSA-N. The full InChI is InChI=1S/C26H35N5O9/c27-20(32)14-18(24(37)30-19(26(39)40)13-16-7-2-1-3-8-16)29-22(34)15-31-12-6-9-17(25(31)38)28-21(33)10-4-5-11-23(35)36/h1-3,7-8,17-19H,4-6,9-15H2,(H2,27,32)(H,28,33)(H,29,34)(H,30,37)(H,35,36)(H,39,40)/t17?,18-,19-/m0/s1.

What are the key properties of 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid?

6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid has a molecular weight of 561.59 g/mol, XLogP of -1.09, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 59052524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).