4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide

C81H118N16O34 — CID 149141101

IUPAC4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide
SMILESNC(=O)CC(COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12)(COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12)COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C81H118N16O34/c82-71(104)49-81(56-126-28-4-1-7-59(98)50-120-43-40-117-34-25-86-72(105)19-10-62(101)53-123-46-37-114-31-22-83-65-13-16-68(95(108)109)78-75(65)89-129-92-78,57-127-29-5-2-8-60(99)51-121-44-41-118-35-26-87-73(106)20-11-63(102)54-124-47-38-115-32-23-84-66-14-17-69(96(110)111)79-76(66)90-130-93-79)58-128-30-6-3-9-61(100)52-122-45-42-119-36-27-88-74(107)21-12-64(103)55-125-48-39-116-33-24-85-67-15-18-70(97(112)113)80-77(67)91-131-94-80/h13-18,83-85H,1-12,19-58H2,(H2,82,104)(H,86,105)(H,87,106)(H,88,107)
InChIKeyRHTXEKBMIKRGMM-UHFFFAOYSA-N
MW1859.91 g/mol
LogP3.38
Rot. Bonds86

About 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide

4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide (PubChem CID 149141101) has the molecular formula C81H118N16O34 and a molecular weight of 1859.91 g/mol. Its IUPAC name is 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide.

Molecular Properties

Compound Name4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide
PubChem CID149141101
Molecular FormulaC81H118N16O34
Molecular Weight1859.91 g/mol
Exact Mass1858.80
IUPAC Name4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide
SMILESNC(=O)CC(COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12)(COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12)COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C81H118N16O34/c82-71(104)49-81(56-126-28-4-1-7-59(98)50-120-43-40-117-34-25-86-72(105)19-10-62(101)53-123-46-37-114-31-22-83-65-13-16-68(95(108)109)78-75(65)89-129-92-78,57-127-29-5-2-8-60(99)51-121-44-41-118-35-26-87-73(106)20-11-63(102)54-124-47-38-115-32-23-84-66-14-17-69(96(110)111)79-76(66)90-130-93-79)58-128-30-6-3-9-61(100)52-122-45-42-119-36-27-88-74(107)21-12-64(103)55-125-48-39-116-33-24-85-67-15-18-70(97(112)113)80-77(67)91-131-94-80/h13-18,83-85H,1-12,19-58H2,(H2,82,104)(H,86,105)(H,87,106)(H,88,107)
InChIKeyRHTXEKBMIKRGMM-UHFFFAOYSA-N
XLogP3.38
TPSA653.53 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds86
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.91
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide?
The IUPAC name of 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide (CID 149141101) is 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide.
What is the SMILES notation for 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide?
The canonical SMILES for 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide is NC(=O)CC(COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12)(COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12)COCCCCC(=O)COCCOCCNC(=O)CCC(=O)COCCOCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide?
The InChIKey is RHTXEKBMIKRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H118N16O34/c82-71(104)49-81(56-126-28-4-1-7-59(98)50-120-43-40-117-34-25-86-72(105)19-10-62(101)53-123-46-37-114-31-22-83-65-13-16-68(95(108)109)78-75(65)89-129-92-78,57-127-29-5-2-8-60(99)51-121-44-41-118-35-26-87-73(106)20-11-63(102)54-124-47-38-115-32-23-84-66-14-17-69(96(110)111)79-76(66)90-130-93-79)58-128-30-6-3-9-61(100)52-122-45-42-119-36-27-88-74(107)21-12-64(103)55-125-48-39-116-33-24-85-67-15-18-70(97(112)113)80-77(67)91-131-94-80/h13-18,83-85H,1-12,19-58H2,(H2,82,104)(H,86,105)(H,87,106)(H,88,107).
What are the key properties of 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide?
4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide has a molecular weight of 1859.91 g/mol, XLogP of 3.38, 86 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide is sourced from PubChem (CID 149141101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).