tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate

C99H135N15O20S2 — CID 126614619

About tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate

tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate (PubChem CID 126614619) has the molecular formula C99H135N15O20S2 and a molecular weight of 1919.39 g/mol. Its IUPAC name is tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate
• PubChem CID: 126614619
• Molecular Formula: C99H135N15O20S2
• Molecular Weight: 1919.39 g/mol
• Exact Mass: 1917.94
• IUPAC Name: tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate
• SMILES: [H]/N=C(/NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN/C(=N/[H])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(NC(C)=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
• InChI: InChI=1S/C99H135N15O20S2/c1-57(2)52-78(88(118)102-46-48-128-50-51-129-49-47-105-94(122)130-56-75-71-30-22-20-28-69(71)70-29-21-23-31-72(70)75)110-89(119)77(34-27-45-104-93(101)113-136(126,127)86-61(6)59(4)84-68(63(86)8)41-43-99(18,19)133-84)108-81(116)54-106-87(117)76(33-26-44-103-92(100)112-135(124,125)85-60(5)58(3)83-67(62(85)7)40-42-98(16,17)132-83)109-90(120)79(53-65-36-38-66(39-37-65)131-96(10,11)12)111-91(121)82(107-64(9)115)74-55-114(95(123)134-97(13,14)15)80-35-25-24-32-73(74)80/h20-25,28-32,35-39,55,57,75-79,82H,26-27,33-34,40-54,56H2,1-19H3,(H,102,118)(H,105,122)(H,106,117)(H,107,115)(H,108,116)(H,109,120)(H,110,119)(H,111,121)(H3,100,103,112)(H3,101,104,113)/t76-,77-,78-,79-,82?/m0/s1
• InChIKey: DLHPWSMCRLQECK-WYSBDHADSA-N
• XLogP: 10.44
• TPSA: 483.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.39
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate (CID 126614619) is tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate is [H]/N=C(/NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN/C(=N/[H])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(NC(C)=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2.

What is the InChIKey of tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate?

The InChIKey is DLHPWSMCRLQECK-WYSBDHADSA-N. The full InChI is InChI=1S/C99H135N15O20S2/c1-57(2)52-78(88(118)102-46-48-128-50-51-129-49-47-105-94(122)130-56-75-71-30-22-20-28-69(71)70-29-21-23-31-72(70)75)110-89(119)77(34-27-45-104-93(101)113-136(126,127)86-61(6)59(4)84-68(63(86)8)41-43-99(18,19)133-84)108-81(116)54-106-87(117)76(33-26-44-103-92(100)112-135(124,125)85-60(5)58(3)83-67(62(85)7)40-42-98(16,17)132-83)109-90(120)79(53-65-36-38-66(39-37-65)131-96(10,11)12)111-91(121)82(107-64(9)115)74-55-114(95(123)134-97(13,14)15)80-35-25-24-32-73(74)80/h20-25,28-32,35-39,55,57,75-79,82H,26-27,33-34,40-54,56H2,1-19H3,(H,102,118)(H,105,122)(H,106,117)(H,107,115)(H,108,116)(H,109,120)(H,110,119)(H,111,121)(H3,100,103,112)(H3,101,104,113)/t76-,77-,78-,79-,82?/m0/s1.

What are the key properties of tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate?

tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate has a molecular weight of 1919.39 g/mol, XLogP of 10.44, 41 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-acetamido-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]indole-1-carboxylate is sourced from PubChem (CID 126614619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).