tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

C125H151N13O16S2 — CID 118026708

IUPACtert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C(=O)NC(CCC(=O)Nc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(COc1ccc(C)cc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)CC
InChIInChI=1S/C125H151N13O16S2/c1-14-86(6)110(137-119(150)111(87(7)15-2)136-117(148)104(78-84(3)4)131-108(141)80-128-112(143)100(126)83-156-125(94-60-38-22-39-61-94,95-62-40-23-41-63-95)96-64-42-24-43-65-96)118(149)134-102(73-75-106(139)129-97-66-44-25-45-67-97)115(146)132-101(68-46-47-77-127-120(151)154-122(11,12)13)114(145)135-105(79-107(140)138-123(88-48-26-16-27-49-88,89-50-28-17-29-51-89)90-52-30-18-31-53-90)116(147)133-103(74-76-109(142)153-121(8,9)10)113(144)130-98(81-152-99-71-69-85(5)70-72-99)82-155-124(91-54-32-19-33-55-91,92-56-34-20-35-57-92)93-58-36-21-37-59-93/h16-45,48-67,69-72,84,86-87,98,100-105,110-111H,14-15,46-47,68,73-83,126H2,1-13H3,(H,127,151)(H,128,143)(H,129,139)(H,130,144)(H,131,141)(H,132,146)(H,133,147)(H,134,149)(H,135,145)(H,136,148)(H,137,150)(H,138,140)
InChIKeyVLIMZZGZJFZZDI-UHFFFAOYSA-N
MW2155.79 g/mol
LogP17.02
Rot. Bonds57

About tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 118026708) has the molecular formula C125H151N13O16S2 and a molecular weight of 2155.79 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
PubChem CID118026708
Molecular FormulaC125H151N13O16S2
Molecular Weight2155.79 g/mol
Exact Mass2154.08
IUPAC Nametert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C(=O)NC(CCC(=O)Nc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(COc1ccc(C)cc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)CC
InChIInChI=1S/C125H151N13O16S2/c1-14-86(6)110(137-119(150)111(87(7)15-2)136-117(148)104(78-84(3)4)131-108(141)80-128-112(143)100(126)83-156-125(94-60-38-22-39-61-94,95-62-40-23-41-63-95)96-64-42-24-43-65-96)118(149)134-102(73-75-106(139)129-97-66-44-25-45-67-97)115(146)132-101(68-46-47-77-127-120(151)154-122(11,12)13)114(145)135-105(79-107(140)138-123(88-48-26-16-27-49-88,89-50-28-17-29-51-89)90-52-30-18-31-53-90)116(147)133-103(74-76-109(142)153-121(8,9)10)113(144)130-98(81-152-99-71-69-85(5)70-72-99)82-155-124(91-54-32-19-33-55-91,92-56-34-20-35-57-92)93-58-36-21-37-59-93/h16-45,48-67,69-72,84,86-87,98,100-105,110-111H,14-15,46-47,68,73-83,126H2,1-13H3,(H,127,151)(H,128,143)(H,129,139)(H,130,144)(H,131,141)(H,132,146)(H,133,147)(H,134,149)(H,135,145)(H,136,148)(H,137,150)(H,138,140)
InChIKeyVLIMZZGZJFZZDI-UHFFFAOYSA-N
XLogP17.02
TPSA419.98 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds57
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002155.79
LogP ≤ 517.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 118026708) is tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C(=O)NC(CCC(=O)Nc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(COc1ccc(C)cc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)CC.
What is the InChIKey of tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is VLIMZZGZJFZZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H151N13O16S2/c1-14-86(6)110(137-119(150)111(87(7)15-2)136-117(148)104(78-84(3)4)131-108(141)80-128-112(143)100(126)83-156-125(94-60-38-22-39-61-94,95-62-40-23-41-63-95)96-64-42-24-43-65-96)118(149)134-102(73-75-106(139)129-97-66-44-25-45-67-97)115(146)132-101(68-46-47-77-127-120(151)154-122(11,12)13)114(145)135-105(79-107(140)138-123(88-48-26-16-27-49-88,89-50-28-17-29-51-89)90-52-30-18-31-53-90)116(147)133-103(74-76-109(142)153-121(8,9)10)113(144)130-98(81-152-99-71-69-85(5)70-72-99)82-155-124(91-54-32-19-33-55-91,92-56-34-20-35-57-92)93-58-36-21-37-59-93/h16-45,48-67,69-72,84,86-87,98,100-105,110-111H,14-15,46-47,68,73-83,126H2,1-13H3,(H,127,151)(H,128,143)(H,129,139)(H,130,144)(H,131,141)(H,132,146)(H,133,147)(H,134,149)(H,135,145)(H,136,148)(H,137,150)(H,138,140).
What are the key properties of tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 2155.79 g/mol, XLogP of 17.02, 57 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-tritylsulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-anilino-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-[[1-(4-methylphenoxy)-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 118026708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).