methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C77H100N8O12S — CID 140517561

IUPACmethyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCCC(C)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(C)=O)C(=O)NC(Cc1ccc(N)cc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C77H100N8O12S/c1-14-50(2)66(85-70(90)65(80-51(3)86)49-98-77(55-26-18-15-19-27-55,56-28-20-16-21-29-56)57-30-22-17-23-31-57)71(91)83-63(46-52-33-39-58(78)40-34-52)68(88)81-61(32-24-25-45-79-73(93)97-76(10,11)12)67(87)82-62(47-53-35-41-59(42-36-53)95-74(4,5)6)69(89)84-64(72(92)94-13)48-54-37-43-60(44-38-54)96-75(7,8)9/h15-23,26-31,33-44,50,61-66H,14,24-25,32,45-49,78H2,1-13H3,(H,79,93)(H,80,86)(H,81,88)(H,82,87)(H,83,91)(H,84,89)(H,85,90)
InChIKeySWZNWUGFKZCNQF-UHFFFAOYSA-N
MW1361.76 g/mol
LogP10.22
Rot. Bonds33

About methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 140517561) has the molecular formula C77H100N8O12S and a molecular weight of 1361.76 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID140517561
Molecular FormulaC77H100N8O12S
Molecular Weight1361.76 g/mol
Exact Mass1360.72
IUPAC Namemethyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCCC(C)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(C)=O)C(=O)NC(Cc1ccc(N)cc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C77H100N8O12S/c1-14-50(2)66(85-70(90)65(80-51(3)86)49-98-77(55-26-18-15-19-27-55,56-28-20-16-21-29-56)57-30-22-17-23-31-57)71(91)83-63(46-52-33-39-58(78)40-34-52)68(88)81-61(32-24-25-45-79-73(93)97-76(10,11)12)67(87)82-62(47-53-35-41-59(42-36-53)95-74(4,5)6)69(89)84-64(72(92)94-13)48-54-37-43-60(44-38-54)96-75(7,8)9/h15-23,26-31,33-44,50,61-66H,14,24-25,32,45-49,78H2,1-13H3,(H,79,93)(H,80,86)(H,81,88)(H,82,87)(H,83,91)(H,84,89)(H,85,90)
InChIKeySWZNWUGFKZCNQF-UHFFFAOYSA-N
XLogP10.22
TPSA283.71 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001361.76
LogP ≤ 510.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 140517561) is methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CCC(C)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(C)=O)C(=O)NC(Cc1ccc(N)cc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is SWZNWUGFKZCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H100N8O12S/c1-14-50(2)66(85-70(90)65(80-51(3)86)49-98-77(55-26-18-15-19-27-55,56-28-20-16-21-29-56)57-30-22-17-23-31-57)71(91)83-63(46-52-33-39-58(78)40-34-52)68(88)81-61(32-24-25-45-79-73(93)97-76(10,11)12)67(87)82-62(47-53-35-41-59(42-36-53)95-74(4,5)6)69(89)84-64(72(92)94-13)48-54-37-43-60(44-38-54)96-75(7,8)9/h15-23,26-31,33-44,50,61-66H,14,24-25,32,45-49,78H2,1-13H3,(H,79,93)(H,80,86)(H,81,88)(H,82,87)(H,83,91)(H,84,89)(H,85,90).
What are the key properties of methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 1361.76 g/mol, XLogP of 10.22, 33 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-tritylsulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 140517561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).