(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C44H45F2N3O6 — CID 121428724

About (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 121428724) has the molecular formula C44H45F2N3O6 and a molecular weight of 749.86 g/mol. Its IUPAC name is (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• PubChem CID: 121428724
• Molecular Formula: C44H45F2N3O6
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.33
• IUPAC Name: (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• SMILES: C[C@H](O)C(=O)N(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H45F2N3O6/c1-27(50)41(51)49(21-20-38(42(52)53)47-43(54)55-26-36-33-16-10-8-14-31(33)32-15-9-11-17-34(32)36)40(44(2,3)4)39-22-29(35-23-30(45)18-19-37(35)46)25-48(39)24-28-12-6-5-7-13-28/h5-19,22-23,25,27,36,38,40,50H,20-21,24,26H2,1-4H3,(H,47,54)(H,52,53)/t27-,38-,40-/m0/s1
• InChIKey: WTQHDSPAVQBONM-OYLPTKCHSA-N
• XLogP: 8.16
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 121428724) is (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is C[C@H](O)C(=O)N(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The InChIKey is WTQHDSPAVQBONM-OYLPTKCHSA-N. The full InChI is InChI=1S/C44H45F2N3O6/c1-27(50)41(51)49(21-20-38(42(52)53)47-43(54)55-26-36-33-16-10-8-14-31(33)32-15-9-11-17-34(32)36)40(44(2,3)4)39-22-29(35-23-30(45)18-19-37(35)46)25-48(39)24-28-12-6-5-7-13-28/h5-19,22-23,25,27,36,38,40,50H,20-21,24,26H2,1-4H3,(H,47,54)(H,52,53)/t27-,38-,40-/m0/s1.

What are the key properties of (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 749.86 g/mol, XLogP of 8.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 121428724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).