(2R,5S)-4-[2-[(3S)-3-[[3-[[(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]-3-oxopropyl]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

C65H81F3N10O12 — CID 138596905

About (2R,5S)-4-[2-[(3S)-3-[[3-[[(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]-3-oxopropyl]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-[[3-[[(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]-3-oxopropyl]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 138596905) has the molecular formula C65H81F3N10O12 and a molecular weight of 1251.41 g/mol. Its IUPAC name is (2R,5S)-4-[2-[(3S)-3-[[3-[[(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]-3-oxopropyl]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-[[3-[[(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]-3-oxopropyl]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: 138596905
• Molecular Formula: C65H81F3N10O12
• Molecular Weight: 1251.41 g/mol
• Exact Mass: 1250.60
• IUPAC Name: (2R,5S)-4-[2-[(3S)-3-[[3-[[(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]-3-oxopropyl]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)NCCC(=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/C65H81F3N10O12/c1-38-31-75(47(34-76(38)62(85)86)33-74-24-27-89-36-39(74)2)35-54(80)78-37-65(7,49-19-14-42(29-52(49)78)28-41-12-16-45(66)17-13-41)61(84)69-23-20-53(79)70-46-18-15-44-32-77(57(48(44)30-46)59(82)72-56-50(67)10-9-11-51(56)68)60(83)55(43-21-25-88-26-22-43)71-58(81)40(3)73(8)63(87)90-64(4,5)6/h9-19,29-30,38-40,43,47,55,57H,20-28,31-37H2,1-8H3,(H,69,84)(H,70,79)(H,71,81)(H,72,82)(H,85,86)/t38-,39-,40+,47+,55+,57+,65-/m1/s1
• InChIKey: LIIHCDPRXUZILR-ZUAHISJKSA-N
• XLogP: 6.41
• TPSA: 252.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.41
LogP ≤ 5	6.41
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-[[3-[[(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]-3-oxopropyl]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-[[3-[[(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]-3-oxopropyl]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 138596905) is (2R,5S)-4-[2-[(3S)-3-[[3-[[(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]-3-oxopropyl]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-[[3-[[(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]-3-oxopropyl]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-[[3-[[(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]-3-oxopropyl]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)NCCC(=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-[[3-[[(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]-3-oxopropyl]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 LIIHCDPRXUZILR-ZUAHISJKSA-N. The full InChI is InChI=1S/C65H81F3N10O12/c1-38-31-75(47(34-76(38)62(85)86)33-74-24-27-89-36-39(74)2)35-54(80)78-37-65(7,49-19-14-42(29-52(49)78)28-41-12-16-45(66)17-13-41)61(84)69-23-20-53(79)70-46-18-15-44-32-77(57(48(44)30-46)59(82)72-56-50(67)10-9-11-51(56)68)60(83)55(43-21-25-88-26-22-43)71-58(81)40(3)73(8)63(87)90-64(4,5)6/h9-19,29-30,38-40,43,47,55,57H,20-28,31-37H2,1-8H3,(H,69,84)(H,70,79)(H,71,81)(H,72,82)(H,85,86)/t38-,39-,40+,47+,55+,57+,65-/m1/s1.

What are the key properties of (2R,5S)-4-[2-[(3S)-3-[[3-[[(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]-3-oxopropyl]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-[[3-[[(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]-3-oxopropyl]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 1251.41 g/mol, XLogP of 6.41, 18 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-[[3-[[(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]-3-oxopropyl]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 138596905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).