tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C85H127N15O18S2 — CID 123667594

About tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 123667594) has the molecular formula C85H127N15O18S2 and a molecular weight of 1711.17 g/mol. Its IUPAC name is tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 123667594
• Molecular Formula: C85H127N15O18S2
• Molecular Weight: 1711.17 g/mol
• Exact Mass: 1709.89
• IUPAC Name: tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NCC(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NC(CC(C)C)C(=O)NCCOCCOCCN
• InChI: InChI=1S/C85H127N15O18S2/c1-49(2)44-65(75(104)89-39-41-114-43-42-113-40-36-86)96-76(105)64(26-23-38-91-80(88)99-120(111,112)73-53(6)51(4)71-61(55(73)8)33-35-85(18,19)117-71)94-69(102)47-92-74(103)63(25-22-37-90-79(87)98-119(109,110)72-52(5)50(3)70-60(54(72)7)32-34-84(16,17)116-70)95-77(106)66(45-57-28-30-59(31-29-57)115-82(10,11)12)97-78(107)67(93-56(9)101)46-58-48-100(81(108)118-83(13,14)15)68-27-21-20-24-62(58)68/h20-21,24,27-31,48-49,63-67H,22-23,25-26,32-47,86H2,1-19H3,(H,89,104)(H,92,103)(H,93,101)(H,94,102)(H,95,106)(H,96,105)(H,97,107)(H3,87,90,98)(H3,88,91,99)
• InChIKey: FOBKYBZTRLYIMF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 476.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.17
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 123667594) is tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is CC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NCC(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NC(CC(C)C)C(=O)NCCOCCOCCN.

What is the InChIKey of tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is FOBKYBZTRLYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H127N15O18S2/c1-49(2)44-65(75(104)89-39-41-114-43-42-113-40-36-86)96-76(105)64(26-23-38-91-80(88)99-120(111,112)73-53(6)51(4)71-61(55(73)8)33-35-85(18,19)117-71)94-69(102)47-92-74(103)63(25-22-37-90-79(87)98-119(109,110)72-52(5)50(3)70-60(54(72)7)32-34-84(16,17)116-70)95-77(106)66(45-57-28-30-59(31-29-57)115-82(10,11)12)97-78(107)67(93-56(9)101)46-58-48-100(81(108)118-83(13,14)15)68-27-21-20-24-62(58)68/h20-21,24,27-31,48-49,63-67H,22-23,25-26,32-47,86H2,1-19H3,(H,89,104)(H,92,103)(H,93,101)(H,94,102)(H,95,106)(H,96,105)(H,97,107)(H3,87,90,98)(H3,88,91,99).

What are the key properties of tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 1711.17 g/mol, XLogP of 6.31, 39 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-acetamido-3-[[1-[[1-[[2-[[1-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 123667594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).