tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

C84H122N18O18 — CID 135926063

About tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (PubChem CID 135926063) has the molecular formula C84H122N18O18 and a molecular weight of 1672.01 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 135926063
• Molecular Formula: C84H122N18O18
• Molecular Weight: 1672.01 g/mol
• Exact Mass: 1670.92
• IUPAC Name: tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)OC(C)(C)C)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C84H122N18O18/c1-17-46-41(3)54-35-56-43(5)48(72(93-56)49-34-63(103)70-44(6)57(94-73(49)70)37-59-47(18-2)42(4)55(92-59)36-58(46)91-54)24-30-67(107)101-71(45(7)119-83(11,12)13)81(117)100-61(40-118-82(8,9)10)75(111)90-39-68(108)102-33-21-23-62(102)80(116)99-60(38-66(88)106)79(115)98-52(26-29-65(87)105)77(113)97-53(27-31-69(109)120-84(14,15)16)78(114)96-51(25-28-64(86)104)76(112)95-50(74(89)110)22-19-20-32-85/h17,35-37,43,45,48,50-53,60-62,71,93,103H,1,18-34,38-40,85H2,2-16H3,(H2,86,104)(H2,87,105)(H2,88,106)(H2,89,110)(H,90,111)(H,95,112)(H,96,114)(H,97,113)(H,98,115)(H,99,116)(H,100,117)(H,101,107)/b56-35-,58-36-,59-37-,72-49-/t43-,45+,48-,50-,51-,52-,53-,60-,61-,62-,71-/m0/s1
• InChIKey: UTFAFRZAUHCFBL-BFNDZKTISA-N
• XLogP: 2.29
• TPSA: 565.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.01
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (CID 135926063) is tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)OC(C)(C)C)C4=N3)C(CC)=C1C.

What is the InChIKey of tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is UTFAFRZAUHCFBL-BFNDZKTISA-N. The full InChI is InChI=1S/C84H122N18O18/c1-17-46-41(3)54-35-56-43(5)48(72(93-56)49-34-63(103)70-44(6)57(94-73(49)70)37-59-47(18-2)42(4)55(92-59)36-58(46)91-54)24-30-67(107)101-71(45(7)119-83(11,12)13)81(117)100-61(40-118-82(8,9)10)75(111)90-39-68(108)102-33-21-23-62(102)80(116)99-60(38-66(88)106)79(115)98-52(26-29-65(87)105)77(113)97-53(27-31-69(109)120-84(14,15)16)78(114)96-51(25-28-64(86)104)76(112)95-50(74(89)110)22-19-20-32-85/h17,35-37,43,45,48,50-53,60-62,71,93,103H,1,18-34,38-40,85H2,2-16H3,(H2,86,104)(H2,87,105)(H2,88,106)(H2,89,110)(H,90,111)(H,95,112)(H,96,114)(H,97,113)(H,98,115)(H,99,116)(H,100,117)(H,101,107)/b56-35-,58-36-,59-37-,72-49-/t43-,45+,48-,50-,51-,52-,53-,60-,61-,62-,71-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1672.01 g/mol, XLogP of 2.29, 41 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 135926063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).