(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid

C21H30F2N6O6 — CID 10962147

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 10962147) has the molecular formula C21H30F2N6O6 and a molecular weight of 500.50 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 10962147
• Molecular Formula: C21H30F2N6O6
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.22
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
• SMILES: C[C@H](NC(=O)C(C)(NC(=O)OCc1ccccc1)C(F)F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H30F2N6O6/c1-12(15(30)28-14(16(31)32)9-6-10-26-19(24)25)27-18(33)21(2,17(22)23)29-20(34)35-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H4,24,25,26)/t12-,14-,21?/m0/s1
• InChIKey: ZPOBHCAVDDYYJJ-WDPCJFHJSA-N
• XLogP: 0.06
• TPSA: 198.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid (CID 10962147) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid is C[C@H](NC(=O)C(C)(NC(=O)OCc1ccccc1)C(F)F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is ZPOBHCAVDDYYJJ-WDPCJFHJSA-N. The full InChI is InChI=1S/C21H30F2N6O6/c1-12(15(30)28-14(16(31)32)9-6-10-26-19(24)25)27-18(33)21(2,17(22)23)29-20(34)35-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H4,24,25,26)/t12-,14-,21?/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 500.50 g/mol, XLogP of 0.06, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 10962147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).