4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide

C19H33N7O2 — CID 166579721

About 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide

4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide (PubChem CID 166579721) has the molecular formula C19H33N7O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide
• PubChem CID: 166579721
• Molecular Formula: C19H33N7O2
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.27
• IUPAC Name: 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide
• SMILES: CCc1cc(N)ccc1C(=O)N[C@H](C)CCNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C19H33N7O2/c1-3-13-11-14(20)6-7-15(13)17(27)26-12(2)8-10-24-18(28)16(21)5-4-9-25-19(22)23/h6-7,11-12,16H,3-5,8-10,20-21H2,1-2H3,(H,24,28)(H,26,27)(H4,22,23,25)/t12-,16+/m1/s1
• InChIKey: DBEXOSCRSJAGGZ-WBMJQRKESA-N
• XLogP: -0.16
• TPSA: 174.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	-0.16
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': 'aniline', '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 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide?

The IUPAC name of 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide (CID 166579721) is 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide.

What is the SMILES notation for 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide?

The canonical SMILES for 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide is CCc1cc(N)ccc1C(=O)N[C@H](C)CCNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide?

The InChIKey is DBEXOSCRSJAGGZ-WBMJQRKESA-N. The full InChI is InChI=1S/C19H33N7O2/c1-3-13-11-14(20)6-7-15(13)17(27)26-12(2)8-10-24-18(28)16(21)5-4-9-25-19(22)23/h6-7,11-12,16H,3-5,8-10,20-21H2,1-2H3,(H,24,28)(H,26,27)(H4,22,23,25)/t12-,16+/m1/s1.

What are the key properties of 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide?

4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide has a molecular weight of 391.52 g/mol, XLogP of -0.16, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butan-2-yl]-2-ethylbenzamide is sourced from PubChem (CID 166579721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).