methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C56H68N8O8 — CID 144616123

About methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 144616123) has the molecular formula C56H68N8O8 and a molecular weight of 981.21 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 144616123
• Molecular Formula: C56H68N8O8
• Molecular Weight: 981.21 g/mol
• Exact Mass: 980.52
• IUPAC Name: methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C#CC1C[C@@H]([C@H](NC(=O)OC)C(=O)N2[C@H](Cc3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C7C[C@@H](C)O[C@H](C8=CC8)C7)[nH]6)cc5)cc4)[nH]3)CC[C@@H]2C)C[C@@H](C2CC2)O1
• InChI: InChI=1S/C56H68N8O8/c1-7-43-25-41(27-48(72-43)39-20-21-39)51(62-56(68)70-6)53(65)63-31(2)8-22-42(63)28-49-57-29-44(59-49)36-14-10-34(11-15-36)35-12-16-37(17-13-35)45-30-58-52(60-45)46-23-9-32(3)64(46)54(66)50(61-55(67)69-5)40-24-33(4)71-47(26-40)38-18-19-38/h1,10-18,29-33,39-43,46-48,50-51H,8-9,19-28H2,2-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t31-,32-,33+,40?,41+,42-,43?,46-,47-,48-,50-,51-/m0/s1
• InChIKey: IXSWCCKLGRYCLO-LKTOBDOZSA-N
• XLogP: 8.28
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.21
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 144616123) is methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is C#CC1C[C@@H]([C@H](NC(=O)OC)C(=O)N2[C@H](Cc3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C7C[C@@H](C)O[C@H](C8=CC8)C7)[nH]6)cc5)cc4)[nH]3)CC[C@@H]2C)C[C@@H](C2CC2)O1.

What is the InChIKey of methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is IXSWCCKLGRYCLO-LKTOBDOZSA-N. The full InChI is InChI=1S/C56H68N8O8/c1-7-43-25-41(27-48(72-43)39-20-21-39)51(62-56(68)70-6)53(65)63-31(2)8-22-42(63)28-49-57-29-44(59-49)36-14-10-34(11-15-36)35-12-16-37(17-13-35)45-30-58-52(60-45)46-23-9-32(3)64(46)54(66)50(61-55(67)69-5)40-24-33(4)71-47(26-40)38-18-19-38/h1,10-18,29-33,39-43,46-48,50-51H,8-9,19-28H2,2-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t31-,32-,33+,40?,41+,42-,43?,46-,47-,48-,50-,51-/m0/s1.

What are the key properties of methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 981.21 g/mol, XLogP of 8.28, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[(2S,6R)-2-(cyclopropen-1-yl)-6-methyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[[(2S,5S)-1-[(2S)-2-[(2S,4S)-2-cyclopropyl-6-ethynyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144616123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).