methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C54H71N7O8 — CID 153001704

About methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 153001704) has the molecular formula C54H71N7O8 and a molecular weight of 946.20 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 153001704
• Molecular Formula: C54H71N7O8
• Molecular Weight: 946.20 g/mol
• Exact Mass: 945.54
• IUPAC Name: methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC[C@@H]1C[C@@H]([C@H](NC(=O)OC)C(=O)N2[C@@H](C)CC[C@H]2c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@H]6C[C@@H](C)O[C@H](C7CC7)C6)C5)cc4)cc3)[nH]2)C[C@@H](C)O1
• InChI: InChI=1S/C54H71N7O8/c1-8-42-25-39(23-32(4)68-42)48(58-53(64)66-6)52(63)61-31(3)10-22-46(61)50-56-29-44(57-50)37-17-15-35(16-18-37)34-11-13-36(14-12-34)41-26-43(55-28-41)45-21-9-30(2)60(45)51(62)49(59-54(65)67-7)40-24-33(5)69-47(27-40)38-19-20-38/h11-18,28-33,38-40,42,45-49H,8-10,19-27H2,1-7H3,(H,56,57)(H,58,64)(H,59,65)/t30-,31-,32+,33+,39-,40-,42+,45-,46-,47-,48-,49-/m0/s1
• InChIKey: UYHCDRVJSODBEL-VTPBJOHOSA-N
• XLogP: 9.00
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.20
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 153001704) is methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CC[C@@H]1C[C@@H]([C@H](NC(=O)OC)C(=O)N2[C@@H](C)CC[C@H]2c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@H]6C[C@@H](C)O[C@H](C7CC7)C6)C5)cc4)cc3)[nH]2)C[C@@H](C)O1.

What is the InChIKey of methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is UYHCDRVJSODBEL-VTPBJOHOSA-N. The full InChI is InChI=1S/C54H71N7O8/c1-8-42-25-39(23-32(4)68-42)48(58-53(64)66-6)52(63)61-31(3)10-22-46(61)50-56-29-44(57-50)37-17-15-35(16-18-37)34-11-13-36(14-12-34)41-26-43(55-28-41)45-21-9-30(2)60(45)51(62)49(59-54(65)67-7)40-24-33(5)69-47(27-40)38-19-20-38/h11-18,28-33,38-40,42,45-49H,8-10,19-27H2,1-7H3,(H,56,57)(H,58,64)(H,59,65)/t30-,31-,32+,33+,39-,40-,42+,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 946.20 g/mol, XLogP of 9.00, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-[(2S,5S)-2-[4-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 153001704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).