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

C48H62FN7O8 — CID 140558521

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

methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 140558521) 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-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 140558521
• Molecular Formula: C48H62FN7O8
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.46
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2CC[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)cc3)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C48H62FN7O8/c1-7-29(3)39(52-45(61)63-5)41(57)54-27-9-25-47(54,43(50)59)33-15-11-31(12-16-33)37-23-24-38(56(37)36-21-19-35(49)20-22-36)32-13-17-34(18-14-32)48(44(51)60)26-10-28-55(48)42(58)40(30(4)8-2)53-46(62)64-6/h11-22,29-30,37-40H,7-10,23-28H2,1-6H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t29-,30-,37-,38-,39+,40+,47+,48+/m1/s1
• InChIKey: DNOOTWSMVAQDEL-YTJXIVCOSA-N
• XLogP: 6.06
• TPSA: 206.70 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	6.06
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-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 140558521) is methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2CC[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=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-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is DNOOTWSMVAQDEL-YTJXIVCOSA-N. The full InChI is InChI=1S/C48H62FN7O8/c1-7-29(3)39(52-45(61)63-5)41(57)54-27-9-25-47(54,43(50)59)33-15-11-31(12-16-33)37-23-24-38(56(37)36-21-19-35(49)20-22-36)32-13-17-34(18-14-32)48(44(51)60)26-10-28-55(48)42(58)40(30(4)8-2)53-46(62)64-6/h11-22,29-30,37-40H,7-10,23-28H2,1-6H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t29-,30-,37-,38-,39+,40+,47+,48+/m1/s1.

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

methyl N-[(2S,3R)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 884.06 g/mol, XLogP of 6.06, 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-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 140558521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).