(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C16H26N6O3 — CID 57221227

About (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 57221227) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 57221227
• Molecular Formula: C16H26N6O3
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.21
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C16H26N6O3/c1-9-7-11(23)5-4-10(9)8-13(14(18)24)22-15(25)12(17)3-2-6-21-16(19)20/h4-5,7,12-13,23H,2-3,6,8,17H2,1H3,(H2,18,24)(H,22,25)(H4,19,20,21)/t12-,13-/m0/s1
• InChIKey: DKPGLOYGYYHEND-STQMWFEESA-N
• XLogP: -1.41
• 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	350.42
LogP ≤ 5	-1.41
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 57221227) is (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is DKPGLOYGYYHEND-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N6O3/c1-9-7-11(23)5-4-10(9)8-13(14(18)24)22-15(25)12(17)3-2-6-21-16(19)20/h4-5,7,12-13,23H,2-3,6,8,17H2,1H3,(H2,18,24)(H,22,25)(H4,19,20,21)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 350.42 g/mol, XLogP of -1.41, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 57221227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).