(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid

C20H29IN6O6 — CID 154599883

About (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 154599883) has the molecular formula C20H29IN6O6 and a molecular weight of 580.39 g/mol. Its IUPAC name is (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid
• PubChem CID: 154599883
• Molecular Formula: C20H29IN6O6
• Molecular Weight: 580.39 g/mol
• Exact Mass: 580.12
• IUPAC Name: (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid
• SMILES: NC(N)=NCc1ccc(C(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1[131I]
• InChI: InChI=1S/C20H29IN6O6/c21-14-10-12(4-5-13(14)11-26-19(22)23)17(30)24-8-2-1-3-9-25-20(33)27-15(18(31)32)6-7-16(28)29/h4-5,10,15H,1-3,6-9,11H2,(H,24,30)(H,28,29)(H,31,32)(H4,22,23,26)(H2,25,27,33)/t15-/m0/s1/i21+4
• InChIKey: IKADKLARONQWOW-MJZRRFTDSA-N
• XLogP: 0.58
• TPSA: 209.23 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	580.39
LogP ≤ 5	0.58
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid (CID 154599883) is (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid is NC(N)=NCc1ccc(C(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1[131I].

What is the InChIKey of (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid?

The InChIKey is IKADKLARONQWOW-MJZRRFTDSA-N. The full InChI is InChI=1S/C20H29IN6O6/c21-14-10-12(4-5-13(14)11-26-19(22)23)17(30)24-8-2-1-3-9-25-20(33)27-15(18(31)32)6-7-16(28)29/h4-5,10,15H,1-3,6-9,11H2,(H,24,30)(H,28,29)(H,31,32)(H4,22,23,26)(H2,25,27,33)/t15-/m0/s1/i21+4.

What are the key properties of (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid?

(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 580.39 g/mol, XLogP of 0.58, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 154599883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).