methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C26H37N7O3 — CID 126670086

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 126670086) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 126670086
• Molecular Formula: C26H37N7O3
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.30
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1/C(N)=N/C(C)(C)C#CC#Cc1cnc([C@@H]2CCCN2)[nH]1)C(C)C
• InChI: InChI=1S/C26H37N7O3/c1-17(2)21(31-25(35)36-5)24(34)33-15-9-12-20(33)22(27)32-26(3,4)13-7-6-10-18-16-29-23(30-18)19-11-8-14-28-19/h16-17,19-21,28H,8-9,11-12,14-15H2,1-5H3,(H2,27,32)(H,29,30)(H,31,35)/t19-,20-,21-/m0/s1
• InChIKey: SYEZCXURWVIQIQ-ACRUOGEOSA-N
• XLogP: 1.70
• TPSA: 137.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 126670086) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1/C(N)=N/C(C)(C)C#CC#Cc1cnc([C@@H]2CCCN2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is SYEZCXURWVIQIQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-17(2)21(31-25(35)36-5)24(34)33-15-9-12-20(33)22(27)32-26(3,4)13-7-6-10-18-16-29-23(30-18)19-11-8-14-28-19/h16-17,19-21,28H,8-9,11-12,14-15H2,1-5H3,(H2,27,32)(H,29,30)(H,31,35)/t19-,20-,21-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 495.63 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[2-methyl-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-3,5-diyn-2-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126670086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).