methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate

C51H54N8O8 — CID 129108131

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate (PubChem CID 129108131) has the molecular formula C51H54N8O8 and a molecular weight of 907.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate
• PubChem CID: 129108131
• Molecular Formula: C51H54N8O8
• Molecular Weight: 907.04 g/mol
• Exact Mass: 906.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)COc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C[C@@](C=O)(NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C1CCOCC1
• InChI: InChI=1S/C51H54N8O8/c1-64-49(62)56-44(31-18-22-66-23-19-31)48(61)59-21-7-11-42(59)47-54-40-28-67-43-26-35(16-17-38(43)45(40)55-47)33-12-13-34-25-36(15-14-32(34)24-33)39-27-52-46(53-39)41-10-6-20-58(41)29-51(30-60,57-50(63)65-2)37-8-4-3-5-9-37/h3-5,8-9,12-17,24-27,30-31,41-42,44H,6-7,10-11,18-23,28-29H2,1-2H3,(H,52,53)(H,54,55)(H,56,62)(H,57,63)/t41-,42-,44-,51-/m0/s1
• InChIKey: TYXNOZUEYCTLSH-MJWIDGIVSA-N
• XLogP: 7.58
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.04
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate (CID 129108131) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)COc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C[C@@](C=O)(NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C1CCOCC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate?

The InChIKey is TYXNOZUEYCTLSH-MJWIDGIVSA-N. The full InChI is InChI=1S/C51H54N8O8/c1-64-49(62)56-44(31-18-22-66-23-19-31)48(61)59-21-7-11-42(59)47-54-40-28-67-43-26-35(16-17-38(43)45(40)55-47)33-12-13-34-25-36(15-14-32(34)24-33)39-27-52-46(53-39)41-10-6-20-58(41)29-51(30-60,57-50(63)65-2)37-8-4-3-5-9-37/h3-5,8-9,12-17,24-27,30-31,41-42,44H,6-7,10-11,18-23,28-29H2,1-2H3,(H,52,53)(H,54,55)(H,56,62)(H,57,63)/t41-,42-,44-,51-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate has a molecular weight of 907.04 g/mol, XLogP of 7.58, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 129108131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).