methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

C17H29N7O3 — CID 44596657

About methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 44596657) has the molecular formula C17H29N7O3 and a molecular weight of 379.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 44596657
• Molecular Formula: C17H29N7O3
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.23
• IUPAC Name: methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cnc(C2CCC2)[nH]1
• InChI: InChI=1S/C17H29N7O3/c1-27-16(26)13(6-3-7-21-17(19)20)24-15(25)12(18)8-11-9-22-14(23-11)10-4-2-5-10/h9-10,12-13H,2-8,18H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t12-,13-/m0/s1
• InChIKey: SXRXWNUZQOVGKL-STQMWFEESA-N
• XLogP: -0.74
• TPSA: 174.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
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 methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 44596657) is methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cnc(C2CCC2)[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The InChIKey is SXRXWNUZQOVGKL-STQMWFEESA-N. The full InChI is InChI=1S/C17H29N7O3/c1-27-16(26)13(6-3-7-21-17(19)20)24-15(25)12(18)8-11-9-22-14(23-11)10-4-2-5-10/h9-10,12-13H,2-8,18H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t12-,13-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 379.47 g/mol, XLogP of -0.74, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 44596657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).