methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C48H62FN7O8 — CID 59616719

About methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 59616719) has the molecular formula C48H62FN7O8 and a molecular weight of 884.06 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 59616719
• Molecular Formula: C48H62FN7O8
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.46
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)cc3)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C48H62FN7O8/c1-7-29(3)41(52-47(61)63-5)45(59)54-27-9-11-39(54)43(57)50-34-19-13-31(14-20-34)37-25-26-38(56(37)36-23-17-33(49)18-24-36)32-15-21-35(22-16-32)51-44(58)40-12-10-28-55(40)46(60)42(30(4)8-2)53-48(62)64-6/h13-24,29-30,37-42H,7-12,25-28H2,1-6H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t29-,30-,37-,38-,39+,40+,41+,42+/m1/s1
• InChIKey: FDCZVLGSQSSTBQ-MSVAMVRZSA-N
• XLogP: 7.31
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 59616719) is methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)cc3)N2c2ccc(F)cc2)cc1.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is FDCZVLGSQSSTBQ-MSVAMVRZSA-N. The full InChI is InChI=1S/C48H62FN7O8/c1-7-29(3)41(52-47(61)63-5)45(59)54-27-9-11-39(54)43(57)50-34-19-13-31(14-20-34)37-25-26-38(56(37)36-23-17-33(49)18-24-36)32-15-21-35(22-16-32)51-44(58)40-12-10-28-55(40)46(60)42(30(4)8-2)53-48(62)64-6/h13-24,29-30,37-42H,7-12,25-28H2,1-6H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t29-,30-,37-,38-,39+,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 884.06 g/mol, XLogP of 7.31, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59616719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).