(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C20H27IN4O8 — CID 24953446

About (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 24953446) has the molecular formula C20H27IN4O8 and a molecular weight of 578.36 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 24953446
• Molecular Formula: C20H27IN4O8
• Molecular Weight: 578.36 g/mol
• Exact Mass: 578.09
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)NCc1cccc(I)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H27IN4O8/c21-13-5-3-4-12(10-13)11-23-19(32)22-9-2-1-6-14(17(28)29)24-20(33)25-15(18(30)31)7-8-16(26)27/h3-5,10,14-15H,1-2,6-9,11H2,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)(H2,24,25,33)/t14-,15-/m0/s1
• InChIKey: JUBJIZWZJOLMOS-GJZGRUSLSA-N
• XLogP: 1.33
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.36
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 24953446) is (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)NCc1cccc(I)c1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JUBJIZWZJOLMOS-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27IN4O8/c21-13-5-3-4-12(10-13)11-23-19(32)22-9-2-1-6-14(17(28)29)24-20(33)25-15(18(30)31)7-8-16(26)27/h3-5,10,14-15H,1-2,6-9,11H2,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)(H2,24,25,33)/t14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 578.36 g/mol, XLogP of 1.33, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24953446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).