methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C44H52N8O6 — CID 70648982

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 70648982) has the molecular formula C44H52N8O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 70648982
• Molecular Formula: C44H52N8O6
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.40
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C5CCOCC5)[nH]4)cc3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C44H52N8O6/c1-56-44(55)50-39(33-18-24-58-25-19-33)43(54)52-21-3-5-37(52)41-47-27-35(49-41)31-14-10-29(11-15-31)7-6-28-8-12-30(13-9-28)34-26-46-40(48-34)36-4-2-20-51(36)42(53)38(45)32-16-22-57-23-17-32/h8-15,26-27,32-33,36-39H,2-5,16-25,45H2,1H3,(H,46,48)(H,47,49)(H,50,55)/t36-,37-,38-,39-/m0/s1
• InChIKey: CVEZFSCAFNHTNQ-GTKRZRNESA-N
• XLogP: 5.10
• TPSA: 180.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 70648982) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C5CCOCC5)[nH]4)cc3)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is CVEZFSCAFNHTNQ-GTKRZRNESA-N. The full InChI is InChI=1S/C44H52N8O6/c1-56-44(55)50-39(33-18-24-58-25-19-33)43(54)52-21-3-5-37(52)41-47-27-35(49-41)31-14-10-29(11-15-31)7-6-28-8-12-30(13-9-28)34-26-46-40(48-34)36-4-2-20-51(36)42(53)38(45)32-16-22-57-23-17-32/h8-15,26-27,32-33,36-39H,2-5,16-25,45H2,1H3,(H,46,48)(H,47,49)(H,50,55)/t36-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 788.95 g/mol, XLogP of 5.10, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 70648982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).