tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

C88H128N18O17S — CID 102474124

IUPACtert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
SMILES[H]/N=C(\N)N(CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC#C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O)[C@@H](C)CC)C(N)=O)S(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C88H128N18O17S/c1-18-34-64(77(112)101-68(49-53(3)4)80(115)98-63(75(89)110)43-33-48-106(83(90)91)124(119,120)74-56(7)55(6)73-62(57(74)8)50-87(16,17)122-73)99-79(114)67(44-45-70(108)104-88(59-35-23-20-24-36-59,60-37-25-21-26-38-60)61-39-27-22-28-40-61)100-82(117)72(54(5)19-2)103-81(116)69(52-121-85(10,11)12)102-78(113)66(42-30-32-47-95-105-92)97-71(109)51-94-76(111)65(96-58(9)107)41-29-31-46-93-84(118)123-86(13,14)15/h1,20-28,35-40,53-54,63-69,72H,19,29-34,41-52H2,2-17H3,(H2,89,110)(H3,90,91)(H,93,118)(H,94,111)(H,96,107)(H,97,109)(H,98,115)(H,99,114)(H,100,117)(H,101,112)(H,102,113)(H,103,116)(H,104,108)/t54-,63-,64-,65-,66-,67-,68-,69-,72-/m0/s1
InChIKeyXHQBQBKUGAPLPF-SHLLGYMVSA-N
MW1742.17 g/mol
LogP6.48
Rot. Bonds48

About tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (PubChem CID 102474124) has the molecular formula C88H128N18O17S and a molecular weight of 1742.17 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
PubChem CID102474124
Molecular FormulaC88H128N18O17S
Molecular Weight1742.17 g/mol
Exact Mass1740.94
IUPAC Nametert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
SMILES[H]/N=C(\N)N(CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC#C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O)[C@@H](C)CC)C(N)=O)S(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C88H128N18O17S/c1-18-34-64(77(112)101-68(49-53(3)4)80(115)98-63(75(89)110)43-33-48-106(83(90)91)124(119,120)74-56(7)55(6)73-62(57(74)8)50-87(16,17)122-73)99-79(114)67(44-45-70(108)104-88(59-35-23-20-24-36-59,60-37-25-21-26-38-60)61-39-27-22-28-40-61)100-82(117)72(54(5)19-2)103-81(116)69(52-121-85(10,11)12)102-78(113)66(42-30-32-47-95-105-92)97-71(109)51-94-76(111)65(96-58(9)107)41-29-31-46-93-84(118)123-86(13,14)15/h1,20-28,35-40,53-54,63-69,72H,19,29-34,41-52H2,2-17H3,(H2,89,110)(H3,90,91)(H,93,118)(H,94,111)(H,96,107)(H,97,109)(H,98,115)(H,99,114)(H,100,117)(H,101,112)(H,102,113)(H,103,116)(H,104,108)/t54-,63-,64-,65-,66-,67-,68-,69-,72-/m0/s1
InChIKeyXHQBQBKUGAPLPF-SHLLGYMVSA-N
XLogP6.48
TPSA526.89 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.17
LogP ≤ 56.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (CID 102474124) is tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is [H]/N=C(\N)N(CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC#C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O)[C@@H](C)CC)C(N)=O)S(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The InChIKey is XHQBQBKUGAPLPF-SHLLGYMVSA-N. The full InChI is InChI=1S/C88H128N18O17S/c1-18-34-64(77(112)101-68(49-53(3)4)80(115)98-63(75(89)110)43-33-48-106(83(90)91)124(119,120)74-56(7)55(6)73-62(57(74)8)50-87(16,17)122-73)99-79(114)67(44-45-70(108)104-88(59-35-23-20-24-36-59,60-37-25-21-26-38-60)61-39-27-22-28-40-61)100-82(117)72(54(5)19-2)103-81(116)69(52-121-85(10,11)12)102-78(113)66(42-30-32-47-95-105-92)97-71(109)51-94-76(111)65(96-58(9)107)41-29-31-46-93-84(118)123-86(13,14)15/h1,20-28,35-40,53-54,63-69,72H,19,29-34,41-52H2,2-17H3,(H2,89,110)(H3,90,91)(H,93,118)(H,94,111)(H,96,107)(H,97,109)(H,98,115)(H,99,114)(H,100,117)(H,101,112)(H,102,113)(H,103,116)(H,104,108)/t54-,63-,64-,65-,66-,67-,68-,69-,72-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1742.17 g/mol, XLogP of 6.48, 48 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-acetamido-6-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-[carbamimidoyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopent-4-yn-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 102474124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).