methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

C49H57FN8O10 — CID 59616796

About methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (PubChem CID 59616796) has the molecular formula C49H57FN8O10 and a molecular weight of 937.04 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• PubChem CID: 59616796
• Molecular Formula: C49H57FN8O10
• Molecular Weight: 937.04 g/mol
• Exact Mass: 936.42
• IUPAC Name: methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1cc2cc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C6CCOC6)[nH]c5c4)N3c3ccc(F)cc3)ccc2[nH]1)C1CCOC1
• InChI: InChI=1S/C49H57FN8O10/c1-65-48(63)54-43(28-13-15-67-24-28)46(61)56-22-33(59)20-41(56)38-19-30-17-26(3-9-35(30)51-38)39-11-12-40(58(39)32-7-5-31(50)6-8-32)27-4-10-36-37(18-27)53-45(52-36)42-21-34(60)23-57(42)47(62)44(55-49(64)66-2)29-14-16-68-25-29/h3-10,17-19,28-29,33-34,39-44,51,59-60H,11-16,20-25H2,1-2H3,(H,52,53)(H,54,63)(H,55,64)/t28?,29?,33-,34+,39-,40-,41+,42+,43+,44+/m1/s1
• InChIKey: NFQKSFUTZJOBEH-BXQKXFMSSA-N
• XLogP: 5.06
• TPSA: 223.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	937.04
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (CID 59616796) is methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1cc2cc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C6CCOC6)[nH]c5c4)N3c3ccc(F)cc3)ccc2[nH]1)C1CCOC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The InChIKey is NFQKSFUTZJOBEH-BXQKXFMSSA-N. The full InChI is InChI=1S/C49H57FN8O10/c1-65-48(63)54-43(28-13-15-67-24-28)46(61)56-22-33(59)20-41(56)38-19-30-17-26(3-9-35(30)51-38)39-11-12-40(58(39)32-7-5-31(50)6-8-32)27-4-10-36-37(18-27)53-45(52-36)42-21-34(60)23-57(42)47(62)44(55-49(64)66-2)29-14-16-68-25-29/h3-10,17-19,28-29,33-34,39-44,51,59-60H,11-16,20-25H2,1-2H3,(H,52,53)(H,54,63)(H,55,64)/t28?,29?,33-,34+,39-,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate has a molecular weight of 937.04 g/mol, XLogP of 5.06, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4R)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-indol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 59616796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).