methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

C50H58FN7O8 — CID 162029403

About methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (PubChem CID 162029403) has the molecular formula C50H58FN7O8 and a molecular weight of 904.05 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• PubChem CID: 162029403
• Molecular Formula: C50H58FN7O8
• Molecular Weight: 904.05 g/mol
• Exact Mass: 903.43
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2cc([C@H]3CC[C@H](c4ccc5c(c4)N=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOC4)C5)N3c3ccc(F)cc3)ccc2C1)C1CCOC1
• InChI: InChI=1S/C50H58FN7O8/c1-63-49(61)54-45(33-17-21-65-27-33)47(59)56-19-3-5-43(56)39-23-29-7-9-31(25-37(29)52-39)41-15-16-42(58(41)36-13-11-35(51)12-14-36)32-10-8-30-24-40(53-38(30)26-32)44-6-4-20-57(44)48(60)46(55-50(62)64-2)34-18-22-66-28-34/h7-14,25-26,33-34,41-46H,3-6,15-24,27-28H2,1-2H3,(H,54,61)(H,55,62)/t33?,34?,41-,42-,43+,44+,45+,46+/m1/s1
• InChIKey: YVUWVQAAJXBRLV-JBDBLKQGSA-N
• XLogP: 6.67
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.05
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (CID 162029403) is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2cc([C@H]3CC[C@H](c4ccc5c(c4)N=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOC4)C5)N3c3ccc(F)cc3)ccc2C1)C1CCOC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The InChIKey is YVUWVQAAJXBRLV-JBDBLKQGSA-N. The full InChI is InChI=1S/C50H58FN7O8/c1-63-49(61)54-45(33-17-21-65-27-33)47(59)56-19-3-5-43(56)39-23-29-7-9-31(25-37(29)52-39)41-15-16-42(58(41)36-13-11-35(51)12-14-36)32-10-8-30-24-40(53-38(30)26-32)44-6-4-20-57(44)48(60)46(55-50(62)64-2)34-18-22-66-28-34/h7-14,25-26,33-34,41-46H,3-6,15-24,27-28H2,1-2H3,(H,54,61)(H,55,62)/t33?,34?,41-,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate has a molecular weight of 904.05 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-indol-6-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 162029403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).