(2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid

C64H79F3N10O12 — CID 138596830

About (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid

(2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 138596830) has the molecular formula C64H79F3N10O12 and a molecular weight of 1237.39 g/mol. Its IUPAC name is (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 138596830
• Molecular Formula: C64H79F3N10O12
• Molecular Weight: 1237.39 g/mol
• Exact Mass: 1236.58
• IUPAC Name: (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
• SMILES: C[C@@H]1COCCN1C[C@H]1CN(C(=O)O)[C@H](C)CN1CC(=O)N1C[C@@](C)(C(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C(=O)Nc2c(F)cccc2F)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCOCC2)C3)c2ccc(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C64H79F3N10O12/c1-37-30-74(46(33-75(37)61(84)85)32-73-22-25-88-35-38(73)2)34-53(79)77-36-64(7,48-19-14-41(27-51(48)77)26-40-12-16-44(65)17-13-40)60(83)68-29-52(78)69-45-18-15-43-31-76(56(47(43)28-45)58(81)71-55-49(66)10-9-11-50(55)67)59(82)54(42-20-23-87-24-21-42)70-57(80)39(3)72(8)62(86)89-63(4,5)6/h9-19,27-28,37-39,42,46,54,56H,20-26,29-36H2,1-8H3,(H,68,83)(H,69,78)(H,70,80)(H,71,81)(H,84,85)/t37-,38-,39+,46+,54+,56+,64-/m1/s1
• InChIKey: WZEMYIXIJGGKST-ZUSZHFQASA-N
• XLogP: 6.02
• TPSA: 252.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.39
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid (CID 138596830) is (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid is C[C@@H]1COCCN1C[C@H]1CN(C(=O)O)[C@H](C)CN1CC(=O)N1C[C@@](C)(C(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C(=O)Nc2c(F)cccc2F)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCOCC2)C3)c2ccc(Cc3ccc(F)cc3)cc21.

What is the InChIKey of (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is WZEMYIXIJGGKST-ZUSZHFQASA-N. The full InChI is InChI=1S/C64H79F3N10O12/c1-37-30-74(46(33-75(37)61(84)85)32-73-22-25-88-35-38(73)2)34-53(79)77-36-64(7,48-19-14-41(27-51(48)77)26-40-12-16-44(65)17-13-40)60(83)68-29-52(78)69-45-18-15-43-31-76(56(47(43)28-45)58(81)71-55-49(66)10-9-11-50(55)67)59(82)54(42-20-23-87-24-21-42)70-57(80)39(3)72(8)62(86)89-63(4,5)6/h9-19,27-28,37-39,42,46,54,56H,20-26,29-36H2,1-8H3,(H,68,83)(H,69,78)(H,70,80)(H,71,81)(H,84,85)/t37-,38-,39+,46+,54+,56+,64-/m1/s1.

What are the key properties of (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid?

(2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 1237.39 g/mol, XLogP of 6.02, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138596830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).