(2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide

C21H36N8O2 — CID 70413648

About (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide

(2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide (PubChem CID 70413648) has the molecular formula C21H36N8O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
• PubChem CID: 70413648
• Molecular Formula: C21H36N8O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.30
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
• SMILES: CC1(N(N)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc2ccccc2)CCCCN1
• InChI: InChI=1S/C21H36N8O2/c1-21(11-5-6-13-27-21)29(25)19(31)17(10-7-12-26-20(23)24)28-18(30)16(22)14-15-8-3-2-4-9-15/h2-4,8-9,16-17,27H,5-7,10-14,22,25H2,1H3,(H,28,30)(H4,23,24,26)/t16-,17+,21?/m1/s1
• InChIKey: JJECLWNZIVHOEL-LXMSXWCSSA-N
• XLogP: -0.71
• TPSA: 177.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide (CID 70413648) is (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide is CC1(N(N)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc2ccccc2)CCCCN1.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

The InChIKey is JJECLWNZIVHOEL-LXMSXWCSSA-N. The full InChI is InChI=1S/C21H36N8O2/c1-21(11-5-6-13-27-21)29(25)19(31)17(10-7-12-26-20(23)24)28-18(30)16(22)14-15-8-3-2-4-9-15/h2-4,8-9,16-17,27H,5-7,10-14,22,25H2,1H3,(H,28,30)(H4,23,24,26)/t16-,17+,21?/m1/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

(2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide has a molecular weight of 432.57 g/mol, XLogP of -0.71, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 70413648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).