methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C46H56F2N6O9 — CID 20832645

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 20832645) 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-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 20832645
• Molecular Formula: C46H56F2N6O9
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.41
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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](Cc1c(F)cccc1F)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C(=O)OC)C1c2ccccc2-c2ccccc21)C(C)C)C(C)C
• InChI: InChI=1S/C46H56F2N6O9/c1-24(2)37(43(58)52-38(25(3)4)45(60)62-7)51-42(57)36-21-14-22-53(36)44(59)35(23-32-33(47)19-13-20-34(32)48)50-40(55)26(5)49-41(56)27(6)54(46(61)63-8)39-30-17-11-9-15-28(30)29-16-10-12-18-31(29)39/h9-13,15-20,24-27,35-39H,14,21-23H2,1-8H3,(H,49,56)(H,50,55)(H,51,57)(H,52,58)/t26-,27-,35-,36-,37-,38-/m0/s1
• InChIKey: FKDVMGXNBOBVEL-GDNKWPJTSA-N
• XLogP: 4.17
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 20832645) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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](Cc1c(F)cccc1F)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C(=O)OC)C1c2ccccc2-c2ccccc21)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is FKDVMGXNBOBVEL-GDNKWPJTSA-N. The full InChI is InChI=1S/C46H56F2N6O9/c1-24(2)37(43(58)52-38(25(3)4)45(60)62-7)51-42(57)36-21-14-22-53(36)44(59)35(23-32-33(47)19-13-20-34(32)48)50-40(55)26(5)49-41(56)27(6)54(46(61)63-8)39-30-17-11-9-15-28(30)29-16-10-12-18-31(29)39/h9-13,15-20,24-27,35-39H,14,21-23H2,1-8H3,(H,49,56)(H,50,55)(H,51,57)(H,52,58)/t26-,27-,35-,36-,37-,38-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]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 4.17, 16 rotatable bonds, 4 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-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 20832645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).