methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H62F2N10O6 — CID 58226580

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58226580) has the molecular formula C54H62F2N10O6 and a molecular weight of 985.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58226580
• Molecular Formula: C54H62F2N10O6
• Molecular Weight: 985.15 g/mol
• Exact Mass: 984.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4Cc5ccccc5C4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C54H62F2N10O6/c1-29(2)46(61-53(69)71-5)51(67)64-21-9-13-44(64)49-57-38-17-15-31(23-40(38)59-49)42-19-20-43(66(42)35-25-36(55)48(37(56)26-35)63-27-33-11-7-8-12-34(33)28-63)32-16-18-39-41(24-32)60-50(58-39)45-14-10-22-65(45)52(68)47(30(3)4)62-54(70)72-6/h7-8,11-12,15-18,23-26,29-30,42-47H,9-10,13-14,19-22,27-28H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,62,70)/t42-,43-,44+,45+,46+,47+/m1/s1
• InChIKey: SUWTZDVYBSUPRI-GNIJLLBNSA-N
• XLogP: 9.41
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.15
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58226580) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4Cc5ccccc5C4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SUWTZDVYBSUPRI-GNIJLLBNSA-N. The full InChI is InChI=1S/C54H62F2N10O6/c1-29(2)46(61-53(69)71-5)51(67)64-21-9-13-44(64)49-57-38-17-15-31(23-40(38)59-49)42-19-20-43(66(42)35-25-36(55)48(37(56)26-35)63-27-33-11-7-8-12-34(33)28-63)32-16-18-39-41(24-32)60-50(58-39)45-14-10-22-65(45)52(68)47(30(3)4)62-54(70)72-6/h7-8,11-12,15-18,23-26,29-30,42-47H,9-10,13-14,19-22,27-28H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,62,70)/t42-,43-,44+,45+,46+,47+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 985.15 g/mol, XLogP of 9.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,3-dihydroisoindol-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58226580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).