[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C48H62FN7O10 — CID 87573144

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87573144) has the molecular formula C48H62FN7O10 and a molecular weight of 916.06 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87573144
• Molecular Formula: C48H62FN7O10
• Molecular Weight: 916.06 g/mol
• Exact Mass: 915.45
• IUPAC Name: [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CO[C@H]1[C@H](OC)[C@H](c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C48H62FN7O10/c1-45(2,3)37(52-43(61)62)39(57)54-25-9-23-47(54,41(50)59)29-15-11-27(12-16-29)33-35(65-7)36(66-8)34(56(33)32-21-19-31(49)20-22-32)28-13-17-30(18-14-28)48(42(51)60)24-10-26-55(48)40(58)38(46(4,5)6)53-44(63)64/h11-22,33-38,52-53H,9-10,23-26H2,1-8H3,(H2,50,59)(H2,51,60)(H,61,62)(H,63,64)/t33-,34-,35+,36+,37+,38+,47-,48-/m0/s1
• InChIKey: LHRDWCMKHQDSQB-VGIWJNOLSA-N
• XLogP: 5.13
• TPSA: 247.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 87573144) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CO[C@H]1[C@H](OC)[C@H](c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is LHRDWCMKHQDSQB-VGIWJNOLSA-N. The full InChI is InChI=1S/C48H62FN7O10/c1-45(2,3)37(52-43(61)62)39(57)54-25-9-23-47(54,41(50)59)29-15-11-27(12-16-29)33-35(65-7)36(66-8)34(56(33)32-21-19-31(49)20-22-32)28-13-17-30(18-14-28)48(42(51)60)24-10-26-55(48)40(58)38(46(4,5)6)53-44(63)64/h11-22,33-38,52-53H,9-10,23-26H2,1-8H3,(H2,50,59)(H2,51,60)(H,61,62)(H,63,64)/t33-,34-,35+,36+,37+,38+,47-,48-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 916.06 g/mol, XLogP of 5.13, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87573144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).