(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid

C59H81N9O11S2 — CID 175945234

IUPAC(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid
SMILESCC(=O)NCC(=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](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C59H81N9O11S2/c1-36-37(2)51(38(3)44-33-58(9,10)79-50(36)44)81(76,77)68-56(61)62-32-22-30-45(64-48(70)34-63-40(5)69)52(71)66-47(53(72)67-49(39(4)78-57(6,7)8)54(73)65-46(55(74)75)29-20-21-31-60)35-80-59(41-23-14-11-15-24-41,42-25-16-12-17-26-42)43-27-18-13-19-28-43/h11-19,23-28,39,45-47,49H,20-22,29-35,60H2,1-10H3,(H,63,69)(H,64,70)(H,65,73)(H,66,71)(H,67,72)(H,74,75)(H3,61,62,68)/t39-,45+,46+,47+,49+/m1/s1
InChIKeyWNCIZOKPFUHDQB-AJMPHNLTSA-N
MW1156.48 g/mol
LogP4.92
Rot. Bonds28

About (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid

(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid (PubChem CID 175945234) has the molecular formula C59H81N9O11S2 and a molecular weight of 1156.48 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid
PubChem CID175945234
Molecular FormulaC59H81N9O11S2
Molecular Weight1156.48 g/mol
Exact Mass1155.55
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid
SMILESCC(=O)NCC(=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](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C59H81N9O11S2/c1-36-37(2)51(38(3)44-33-58(9,10)79-50(36)44)81(76,77)68-56(61)62-32-22-30-45(64-48(70)34-63-40(5)69)52(71)66-47(53(72)67-49(39(4)78-57(6,7)8)54(73)65-46(55(74)75)29-20-21-31-60)35-80-59(41-23-14-11-15-24-41,42-25-16-12-17-26-42)43-27-18-13-19-28-43/h11-19,23-28,39,45-47,49H,20-22,29-35,60H2,1-10H3,(H,63,69)(H,64,70)(H,65,73)(H,66,71)(H,67,72)(H,74,75)(H3,61,62,68)/t39-,45+,46+,47+,49+/m1/s1
InChIKeyWNCIZOKPFUHDQB-AJMPHNLTSA-N
XLogP4.92
TPSA311.83 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.48
LogP ≤ 54.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 87378725
2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid
CID 154984311
tert-butyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 175856571
(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-2-[[(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoic acid
CID 175694299
(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118222313
(2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
CID 154984284
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 71512939
(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
CID 154984299
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid
CID 175965934
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)(213C)pentanoic acid
CID 44556888
(3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 102391831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid (CID 175945234) is (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid is CC(=O)NCC(=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](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid?
The InChIKey is WNCIZOKPFUHDQB-AJMPHNLTSA-N. The full InChI is InChI=1S/C59H81N9O11S2/c1-36-37(2)51(38(3)44-33-58(9,10)79-50(36)44)81(76,77)68-56(61)62-32-22-30-45(64-48(70)34-63-40(5)69)52(71)66-47(53(72)67-49(39(4)78-57(6,7)8)54(73)65-46(55(74)75)29-20-21-31-60)35-80-59(41-23-14-11-15-24-41,42-25-16-12-17-26-42)43-27-18-13-19-28-43/h11-19,23-28,39,45-47,49H,20-22,29-35,60H2,1-10H3,(H,63,69)(H,64,70)(H,65,73)(H,66,71)(H,67,72)(H,74,75)(H3,61,62,68)/t39-,45+,46+,47+,49+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid?
(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid has a molecular weight of 1156.48 g/mol, XLogP of 4.92, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 175945234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).