methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C46H56F2N6O9 — CID 5481413

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 5481413) has the molecular formula C46H56F2N6O9 and a molecular weight of 874.98 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 5481413
• Molecular Formula: C46H56F2N6O9
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.41
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C
• InChI: InChI=1S/C46H56F2N6O9/c1-24(2)38(43(58)53-39(25(3)4)45(60)62-7)52-42(57)37-17-12-18-54(37)44(59)36(21-28-19-29(47)22-30(48)20-28)51-41(56)26(5)49-40(55)27(6)50-46(61)63-23-35-33-15-10-8-13-31(33)32-14-9-11-16-34(32)35/h8-11,13-16,19-20,22,24-27,35-39H,12,17-18,21,23H2,1-7H3,(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,53,58)/t26-,27-,36-,37-,38-,39-/m0/s1
• InChIKey: NIONAXRUQGZESR-SUJSRILQSA-N
• XLogP: 3.87
• TPSA: 201.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 5481413) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is NIONAXRUQGZESR-SUJSRILQSA-N. The full InChI is InChI=1S/C46H56F2N6O9/c1-24(2)38(43(58)53-39(25(3)4)45(60)62-7)52-42(57)37-17-12-18-54(37)44(59)36(21-28-19-29(47)22-30(48)20-28)51-41(56)26(5)49-40(55)27(6)50-46(61)63-23-35-33-15-10-8-13-31(33)32-14-9-11-16-34(32)35/h8-11,13-16,19-20,22,24-27,35-39H,12,17-18,21,23H2,1-7H3,(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,53,58)/t26-,27-,36-,37-,38-,39-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 874.98 g/mol, XLogP of 3.87, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5481413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).