6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide

C84H101N11O16S2 — CID 88975793

IUPAC6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide
SMILESNCCCCC(NC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C84H101N11O16S2/c85-45-21-19-35-67(79(86)104)93-82(107)68(90-74(99)44-52-109-56-58-111-54-48-89-81(106)70(92-73(98)42-50-95-77(102)39-40-78(95)103)60-113-84(64-29-13-4-14-30-64,65-31-15-5-16-32-65)66-33-17-6-18-34-66)36-20-22-46-87-71(96)43-51-108-55-57-110-53-47-88-80(105)69(91-72(97)41-49-94-75(100)37-38-76(94)101)59-112-83(61-23-7-1-8-24-61,62-25-9-2-10-26-62)63-27-11-3-12-28-63/h1-18,23-34,37-40,67-70H,19-22,35-36,41-60,85H2,(H2,86,104)(H,87,96)(H,88,105)(H,89,106)(H,90,99)(H,91,97)(H,92,98)(H,93,107)
InChIKeyIICKIZNBGRQGFP-UHFFFAOYSA-N
MW1584.93 g/mol
LogP4.99
Rot. Bonds53

About 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide

6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide (PubChem CID 88975793) has the molecular formula C84H101N11O16S2 and a molecular weight of 1584.93 g/mol. Its IUPAC name is 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide.

Molecular Properties

Compound Name6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide
PubChem CID88975793
Molecular FormulaC84H101N11O16S2
Molecular Weight1584.93 g/mol
Exact Mass1583.69
IUPAC Name6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide
SMILESNCCCCC(NC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C84H101N11O16S2/c85-45-21-19-35-67(79(86)104)93-82(107)68(90-74(99)44-52-109-56-58-111-54-48-89-81(106)70(92-73(98)42-50-95-77(102)39-40-78(95)103)60-113-84(64-29-13-4-14-30-64,65-31-15-5-16-32-65)66-33-17-6-18-34-66)36-20-22-46-87-71(96)43-51-108-55-57-110-53-47-88-80(105)69(91-72(97)41-49-94-75(100)37-38-76(94)101)59-112-83(61-23-7-1-8-24-61,62-25-9-2-10-26-62)63-27-11-3-12-28-63/h1-18,23-34,37-40,67-70H,19-22,35-36,41-60,85H2,(H2,86,104)(H,87,96)(H,88,105)(H,89,106)(H,90,99)(H,91,97)(H,92,98)(H,93,107)
InChIKeyIICKIZNBGRQGFP-UHFFFAOYSA-N
XLogP4.99
TPSA384.49 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds53
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.93
LogP ≤ 54.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?
The IUPAC name of 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide (CID 88975793) is 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide.
What is the SMILES notation for 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?
The canonical SMILES for 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide is NCCCCC(NC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?
The InChIKey is IICKIZNBGRQGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H101N11O16S2/c85-45-21-19-35-67(79(86)104)93-82(107)68(90-74(99)44-52-109-56-58-111-54-48-89-81(106)70(92-73(98)42-50-95-77(102)39-40-78(95)103)60-113-84(64-29-13-4-14-30-64,65-31-15-5-16-32-65)66-33-17-6-18-34-66)36-20-22-46-87-71(96)43-51-108-55-57-110-53-47-88-80(105)69(91-72(97)41-49-94-75(100)37-38-76(94)101)59-112-83(61-23-7-1-8-24-61,62-25-9-2-10-26-62)63-27-11-3-12-28-63/h1-18,23-34,37-40,67-70H,19-22,35-36,41-60,85H2,(H2,86,104)(H,87,96)(H,88,105)(H,89,106)(H,90,99)(H,91,97)(H,92,98)(H,93,107).
What are the key properties of 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?
6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide has a molecular weight of 1584.93 g/mol, XLogP of 4.99, 53 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide is sourced from PubChem (CID 88975793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).