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

C19H33N7O3 — CID 44596659

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

methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 44596659) has the molecular formula C19H33N7O3 and a molecular weight of 407.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 44596659
• Molecular Formula: C19H33N7O3
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.26
• IUPAC Name: methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cnc(C2CCCCC2)[nH]1
• InChI: InChI=1S/C19H33N7O3/c1-29-18(28)15(8-5-9-23-19(21)22)26-17(27)14(20)10-13-11-24-16(25-13)12-6-3-2-4-7-12/h11-12,14-15H,2-10,20H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)/t14-,15-/m0/s1
• InChIKey: JGPKWAMRADVTEI-GJZGRUSLSA-N
• XLogP: 0.04
• TPSA: 174.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	0.04
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-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 44596659) is methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cnc(C2CCCCC2)[nH]1.

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

The InChIKey is JGPKWAMRADVTEI-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H33N7O3/c1-29-18(28)15(8-5-9-23-19(21)22)26-17(27)14(20)10-13-11-24-16(25-13)12-6-3-2-4-7-12/h11-12,14-15H,2-10,20H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)/t14-,15-/m0/s1.

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

methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 407.52 g/mol, XLogP of 0.04, 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-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 44596659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).