(2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid

C82H116N10O17S2 — CID 158285905

About (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid

(2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid (PubChem CID 158285905) has the molecular formula C82H116N10O17S2 and a molecular weight of 1578.02 g/mol. Its IUPAC name is (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid
• PubChem CID: 158285905
• Molecular Formula: C82H116N10O17S2
• Molecular Weight: 1578.02 g/mol
• Exact Mass: 1576.80
• IUPAC Name: (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid
• SMILES: CC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)CCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)C[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C82H116N10O17S2/c1-46(2)40-56(75(99)100)44-67(95)63(26-23-39-86-77(84)91-111(104,105)73-50(6)48(4)71-60(52(73)8)35-37-82(18,19)108-71)88-69(97)33-32-66(94)62(25-22-38-85-76(83)90-110(102,103)72-49(5)47(3)70-59(51(72)7)34-36-81(16,17)107-70)89-74(98)55(41-54-28-30-58(31-29-54)106-79(10,11)12)43-68(96)64(87-53(9)93)42-57-45-92(78(101)109-80(13,14)15)65-27-21-20-24-61(57)65/h20-21,24,27-31,45-46,55-56,62-64H,22-23,25-26,32-44H2,1-19H3,(H,87,93)(H,88,97)(H,89,98)(H,99,100)(H3,83,85,90)(H3,84,86,91)/t55-,56-,62+,63+,64+/m1/s1
• InChIKey: QDZMUZBQQMXXPH-BXQGPKQESA-N
• XLogP: 10.70
• TPSA: 403.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1578.02
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?

The IUPAC name of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid (CID 158285905) is (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?

The canonical SMILES for (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid is CC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)CCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)C[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?

The InChIKey is QDZMUZBQQMXXPH-BXQGPKQESA-N. The full InChI is InChI=1S/C82H116N10O17S2/c1-46(2)40-56(75(99)100)44-67(95)63(26-23-39-86-77(84)91-111(104,105)73-50(6)48(4)71-60(52(73)8)35-37-82(18,19)108-71)88-69(97)33-32-66(94)62(25-22-38-85-76(83)90-110(102,103)72-49(5)47(3)70-59(51(72)7)34-36-81(16,17)107-70)89-74(98)55(41-54-28-30-58(31-29-54)106-79(10,11)12)43-68(96)64(87-53(9)93)42-57-45-92(78(101)109-80(13,14)15)65-27-21-20-24-61(57)65/h20-21,24,27-31,45-46,55-56,62-64H,22-23,25-26,32-44H2,1-19H3,(H,87,93)(H,88,97)(H,89,98)(H,99,100)(H3,83,85,90)(H3,84,86,91)/t55-,56-,62+,63+,64+/m1/s1.

What are the key properties of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?

(2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid has a molecular weight of 1578.02 g/mol, XLogP of 10.70, 34 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid is sourced from PubChem (CID 158285905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).