(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide

C17H30N6O2 — CID 134462647

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 134462647) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 134462647
• Molecular Formula: C17H30N6O2
• Molecular Weight: 350.47 g/mol
• Exact Mass: 350.24
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide
• SMILES: CCN[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C17H30N6O2/c1-2-21-13(4-3-9-22-17(19)20)11-23-15(16(18)25)10-12-5-7-14(24)8-6-12/h5-8,13,15,21,23-24H,2-4,9-11H2,1H3,(H2,18,25)(H4,19,20,22)/t13-,15-/m0/s1
• InChIKey: PBIFKCRYWACSAQ-ZFWWWQNUSA-N
• XLogP: -0.59
• TPSA: 151.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.47
LogP ≤ 5	-0.59
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-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide (CID 134462647) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide is CCN[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is PBIFKCRYWACSAQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-2-21-13(4-3-9-22-17(19)20)11-23-15(16(18)25)10-12-5-7-14(24)8-6-12/h5-8,13,15,21,23-24H,2-4,9-11H2,1H3,(H2,18,25)(H4,19,20,22)/t13-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 350.47 g/mol, XLogP of -0.59, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 134462647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).