methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C58H73FN10O6 — CID 129196730

About methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129196730) has the molecular formula C58H73FN10O6 and a molecular weight of 1025.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129196730
• Molecular Formula: C58H73FN10O6
• Molecular Weight: 1025.28 g/mol
• Exact Mass: 1024.57
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(/C=C\c1nc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c1C)[C@H]1CC[C@H](c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)N1c1ccc(N2CCC(F)(c3ccccc3)CC2)cc1
• InChI: InChI=1S/C58H73FN10O6/c1-35(2)50(64-56(72)74-7)54(70)67-30-12-16-48(67)52-60-38(6)43(61-52)24-18-37(5)46-26-27-47(69(46)42-22-20-41(21-23-42)66-32-28-58(59,29-33-66)40-14-10-9-11-15-40)39-19-25-44-45(34-39)63-53(62-44)49-17-13-31-68(49)55(71)51(36(3)4)65-57(73)75-8/h9-11,14-15,18-25,34-36,46-51H,5,12-13,16-17,26-33H2,1-4,6-8H3,(H,60,61)(H,62,63)(H,64,72)(H,65,73)/b24-18-/t46-,47-,48+,49+,50+,51+/m1/s1
• InChIKey: KDOYMKGIHGHWKV-RKTGQRJTSA-N
• XLogP: 10.13
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.28
LogP ≤ 5	10.13
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129196730) is methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(/C=C\c1nc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c1C)[C@H]1CC[C@H](c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)N1c1ccc(N2CCC(F)(c3ccccc3)CC2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KDOYMKGIHGHWKV-RKTGQRJTSA-N. The full InChI is InChI=1S/C58H73FN10O6/c1-35(2)50(64-56(72)74-7)54(70)67-30-12-16-48(67)52-60-38(6)43(61-52)24-18-37(5)46-26-27-47(69(46)42-22-20-41(21-23-42)66-32-28-58(59,29-33-66)40-14-10-9-11-15-40)39-19-25-44-45(34-39)63-53(62-44)49-17-13-31-68(49)55(71)51(36(3)4)65-57(73)75-8/h9-11,14-15,18-25,34-36,46-51H,5,12-13,16-17,26-33H2,1-4,6-8H3,(H,60,61)(H,62,63)(H,64,72)(H,65,73)/b24-18-/t46-,47-,48+,49+,50+,51+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1025.28 g/mol, XLogP of 10.13, 15 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-[4-[(1Z)-3-[(2R,5R)-1-[4-(4-fluoro-4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129196730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).