(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C15H23IN6O3 — CID 127049770

About (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 127049770) has the molecular formula C15H23IN6O3 and a molecular weight of 462.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 127049770
• Molecular Formula: C15H23IN6O3
• Molecular Weight: 462.29 g/mol
• Exact Mass: 462.09
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)c(I)c1
• InChI: InChI=1S/C15H23IN6O3/c16-9-6-8(3-4-12(9)23)7-10(17)14(25)22-11(13(18)24)2-1-5-21-15(19)20/h3-4,6,10-11,23H,1-2,5,7,17H2,(H2,18,24)(H,22,25)(H4,19,20,21)/t10-,11-/m0/s1
• InChIKey: IPBWDKWKMWRHIY-QWRGUYRKSA-N
• XLogP: -1.11
• TPSA: 182.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.29
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	6
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-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 127049770) is (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)c(I)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is IPBWDKWKMWRHIY-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23IN6O3/c16-9-6-8(3-4-12(9)23)7-10(17)14(25)22-11(13(18)24)2-1-5-21-15(19)20/h3-4,6,10-11,23H,1-2,5,7,17H2,(H2,18,24)(H,22,25)(H4,19,20,21)/t10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 462.29 g/mol, XLogP of -1.11, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 127049770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).