(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C84H116N14O16S3 — CID 175740082

IUPAC(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C84H116N14O16S3/c1-16-17-42-111-68(99)38-37-65(76(103)92-64(75(102)94-66(39-43-115-15)77(104)95-67(78(105)106)48-112-81(8,9)10)36-28-41-89-80(87)97-117(109,110)72-53(5)51(3)70-61(55(72)7)46-83(13,14)114-70)93-74(101)63(35-27-40-88-79(86)96-116(107,108)71-52(4)50(2)69-60(54(71)6)45-82(11,12)113-69)91-73(100)62(85)44-59-47-98(49-90-59)84(56-29-21-18-22-30-56,57-31-23-19-24-32-57)58-33-25-20-26-34-58/h18-26,29-34,47,49,62-67H,16-17,27-28,35-46,48,85H2,1-15H3,(H,91,100)(H,92,103)(H,93,101)(H,94,102)(H,95,104)(H,105,106)(H3,86,88,96)(H3,87,89,97)/t62-,63-,64-,65-,66-,67-/m0/s1
InChIKeyLEDSQJMHQOBPMB-WQJIKIKESA-N
MW1674.13 g/mol
LogP7.22
Rot. Bonds40

About (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 175740082) has the molecular formula C84H116N14O16S3 and a molecular weight of 1674.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID175740082
Molecular FormulaC84H116N14O16S3
Molecular Weight1674.13 g/mol
Exact Mass1672.79
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C84H116N14O16S3/c1-16-17-42-111-68(99)38-37-65(76(103)92-64(75(102)94-66(39-43-115-15)77(104)95-67(78(105)106)48-112-81(8,9)10)36-28-41-89-80(87)97-117(109,110)72-53(5)51(3)70-61(55(72)7)46-83(13,14)114-70)93-74(101)63(35-27-40-88-79(86)96-116(107,108)71-52(4)50(2)69-60(54(71)6)45-82(11,12)113-69)91-73(100)62(85)44-59-47-98(49-90-59)84(56-29-21-18-22-30-56,57-31-23-19-24-32-57)58-33-25-20-26-34-58/h18-26,29-34,47,49,62-67H,16-17,27-28,35-46,48,85H2,1-15H3,(H,91,100)(H,92,103)(H,93,101)(H,94,102)(H,95,104)(H,105,106)(H3,86,88,96)(H3,87,89,97)/t62-,63-,64-,65-,66-,67-/m0/s1
InChIKeyLEDSQJMHQOBPMB-WQJIKIKESA-N
XLogP7.22
TPSA449.73 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.13
LogP ≤ 57.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 175740082) is (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CCCCOC(=O)CC[C@H](NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](COC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is LEDSQJMHQOBPMB-WQJIKIKESA-N. The full InChI is InChI=1S/C84H116N14O16S3/c1-16-17-42-111-68(99)38-37-65(76(103)92-64(75(102)94-66(39-43-115-15)77(104)95-67(78(105)106)48-112-81(8,9)10)36-28-41-89-80(87)97-117(109,110)72-53(5)51(3)70-61(55(72)7)46-83(13,14)114-70)93-74(101)63(35-27-40-88-79(86)96-116(107,108)71-52(4)50(2)69-60(54(71)6)45-82(11,12)113-69)91-73(100)62(85)44-59-47-98(49-90-59)84(56-29-21-18-22-30-56,57-31-23-19-24-32-57)58-33-25-20-26-34-58/h18-26,29-34,47,49,62-67H,16-17,27-28,35-46,48,85H2,1-15H3,(H,91,100)(H,92,103)(H,93,101)(H,94,102)(H,95,104)(H,105,106)(H3,86,88,96)(H3,87,89,97)/t62-,63-,64-,65-,66-,67-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 1674.13 g/mol, XLogP of 7.22, 40 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 175740082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).