(4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

C42H47N7O13 — CID 134276494

About (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 134276494) has the molecular formula C42H47N7O13 and a molecular weight of 857.87 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 134276494
• Molecular Formula: C42H47N7O13
• Molecular Weight: 857.87 g/mol
• Exact Mass: 857.32
• IUPAC Name: (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O
• InChI: InChI=1S/C42H47N7O13/c1-23(42(61)62)44-38(57)28(14-16-34(52)53)45-32(50)21-43-37(56)30(20-35(54)55)47-39(58)29(19-24-9-4-2-5-10-24)46-33(51)22-49-40(59)26-12-8-11-25-31(48-17-6-3-7-18-48)15-13-27(36(25)26)41(49)60/h2,4-5,8-13,15,23,28-30H,3,6-7,14,16-22H2,1H3,(H,43,56)(H,44,57)(H,45,50)(H,46,51)(H,47,58)(H,52,53)(H,54,55)(H,61,62)/t23-,28-,29-,30-/m0/s1
• InChIKey: NQEYBGDCXPQPQB-SUFMYBPMSA-N
• XLogP: 0.17
• TPSA: 298.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.87
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 134276494) is (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is NQEYBGDCXPQPQB-SUFMYBPMSA-N. The full InChI is InChI=1S/C42H47N7O13/c1-23(42(61)62)44-38(57)28(14-16-34(52)53)45-32(50)21-43-37(56)30(20-35(54)55)47-39(58)29(19-24-9-4-2-5-10-24)46-33(51)22-49-40(59)26-12-8-11-25-31(48-17-6-3-7-18-48)15-13-27(36(25)26)41(49)60/h2,4-5,8-13,15,23,28-30H,3,6-7,14,16-22H2,1H3,(H,43,56)(H,44,57)(H,45,50)(H,46,51)(H,47,58)(H,52,53)(H,54,55)(H,61,62)/t23-,28-,29-,30-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 857.87 g/mol, XLogP of 0.17, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134276494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).