methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C40H47N7O3 — CID 126670083

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 126670083) has the molecular formula C40H47N7O3 and a molecular weight of 673.86 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 126670083
• Molecular Formula: C40H47N7O3
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.37
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C(/c1cccc(-c2ccccc2)c1)C(C)(C#CC#Cc1cnc([C@@H]2CCCN2)[nH]1)/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C40H47N7O3/c1-6-32(30-18-12-17-29(25-30)28-15-8-7-9-16-28)40(4,22-11-10-19-31-26-43-37(44-31)33-20-13-23-42-33)46-36(41)34-21-14-24-47(34)38(48)35(27(2)3)45-39(49)50-5/h6-9,12,15-18,25-27,33-35,42H,13-14,20-21,23-24H2,1-5H3,(H2,41,46)(H,43,44)(H,45,49)/b32-6-/t33-,34-,35-,40?/m0/s1
• InChIKey: USIBQIZAPIMONS-NBPAILFISA-N
• XLogP: 5.45
• TPSA: 137.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	5.45
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'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 126670083) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-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'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C/C=C(/c1cccc(-c2ccccc2)c1)C(C)(C#CC#Cc1cnc([C@@H]2CCCN2)[nH]1)/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is USIBQIZAPIMONS-NBPAILFISA-N. The full InChI is InChI=1S/C40H47N7O3/c1-6-32(30-18-12-17-29(25-30)28-15-8-7-9-16-28)40(4,22-11-10-19-31-26-43-37(44-31)33-20-13-23-42-33)46-36(41)34-21-14-24-47(34)38(48)35(27(2)3)45-39(49)50-5/h6-9,12,15-18,25-27,33-35,42H,13-14,20-21,23-24H2,1-5H3,(H2,41,46)(H,43,44)(H,45,49)/b32-6-/t33-,34-,35-,40?/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 673.86 g/mol, XLogP of 5.45, 9 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'-[(Z)-4-methyl-3-(3-phenylphenyl)-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126670083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).