(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C17H28N6O3 — CID 71696302

About (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71696302) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 71696302
• Molecular Formula: C17H28N6O3
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.22
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C17H28N6O3/c1-9-6-11(24)7-10(2)12(9)8-14(15(19)25)23-16(26)13(18)4-3-5-22-17(20)21/h6-7,13-14,24H,3-5,8,18H2,1-2H3,(H2,19,25)(H,23,26)(H4,20,21,22)/t13-,14+/m1/s1
• InChIKey: AJCBVCZNLSQCDH-KGLIPLIRSA-N
• XLogP: -1.10
• TPSA: 182.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	-1.10
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 (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 71696302) is (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is AJCBVCZNLSQCDH-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-9-6-11(24)7-10(2)12(9)8-14(15(19)25)23-16(26)13(18)4-3-5-22-17(20)21/h6-7,13-14,24H,3-5,8,18H2,1-2H3,(H2,19,25)(H,23,26)(H4,20,21,22)/t13-,14+/m1/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 364.45 g/mol, XLogP of -1.10, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71696302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).