methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H55N7O6 — CID 146924789

About methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146924789) has the molecular formula C44H55N7O6 and a molecular weight of 777.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146924789
• Molecular Formula: C44H55N7O6
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.42
• IUPAC Name: methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C44H55N7O6/c1-23(2)38(48-43(54)56-7)41(52)50-25(5)9-15-36(50)34-20-31(21-45-34)27-11-13-32-29(17-27)19-30-18-28(12-14-33(30)32)35-22-46-40(47-35)37-16-10-26(6)51(37)42(53)39(24(3)4)49-44(55)57-8/h11-14,17-18,21-26,36-39H,9-10,15-16,19-20H2,1-8H3,(H,46,47)(H,48,54)(H,49,55)/t25-,26-,36-,37-,38-,39-/m0/s1
• InChIKey: ADWGDYVVXSYHEU-PYWCQSODSA-N
• XLogP: 7.03
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146924789) is methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ADWGDYVVXSYHEU-PYWCQSODSA-N. The full InChI is InChI=1S/C44H55N7O6/c1-23(2)38(48-43(54)56-7)41(52)50-25(5)9-15-36(50)34-20-31(21-45-34)27-11-13-32-29(17-27)19-30-18-28(12-14-33(30)32)35-22-46-40(47-35)37-16-10-26(6)51(37)42(53)39(24(3)4)49-44(55)57-8/h11-14,17-18,21-26,36-39H,9-10,15-16,19-20H2,1-8H3,(H,46,47)(H,48,54)(H,49,55)/t25-,26-,36-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 777.97 g/mol, XLogP of 7.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146924789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).