tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate

C51H60N4O6 — CID 87981440

IUPACtert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate
SMILESCN(Cc1c2ccccc2c(CNCC(=O)OC(C)(C)C)c2ccccc12)C(=O)CCCC(=O)N(C)Cc1c2ccccc2c(CN(C)C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C51H60N4O6/c1-50(2,3)60-48(58)30-52-29-42-34-19-10-12-21-36(34)43(37-22-13-11-20-35(37)42)31-53(7)46(56)27-18-28-47(57)54(8)32-44-38-23-14-16-25-40(38)45(41-26-17-15-24-39(41)44)33-55(9)49(59)61-51(4,5)6/h10-17,19-26,52H,18,27-33H2,1-9H3
InChIKeyZDZKHLRHXIKNRZ-UHFFFAOYSA-N
MW825.06 g/mol
LogP9.88
Rot. Bonds14

About tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate

tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate (PubChem CID 87981440) has the molecular formula C51H60N4O6 and a molecular weight of 825.06 g/mol. Its IUPAC name is tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate
PubChem CID87981440
Molecular FormulaC51H60N4O6
Molecular Weight825.06 g/mol
Exact Mass824.45
IUPAC Nametert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate
SMILESCN(Cc1c2ccccc2c(CNCC(=O)OC(C)(C)C)c2ccccc12)C(=O)CCCC(=O)N(C)Cc1c2ccccc2c(CN(C)C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C51H60N4O6/c1-50(2,3)60-48(58)30-52-29-42-34-19-10-12-21-36(34)43(37-22-13-11-20-35(37)42)31-53(7)46(56)27-18-28-47(57)54(8)32-44-38-23-14-16-25-40(38)45(41-26-17-15-24-39(41)44)33-55(9)49(59)61-51(4,5)6/h10-17,19-26,52H,18,27-33H2,1-9H3
InChIKeyZDZKHLRHXIKNRZ-UHFFFAOYSA-N
XLogP9.88
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.06
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate with MolForge

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Related Compounds

tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973
tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal
CID 143686145
tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
CID 112607107
tert-butyl 2-[(2-chloro-6-methoxyphenyl)methylamino]acetate
CID 115635465
tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11489722
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate (CID 87981440) is tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate is CN(Cc1c2ccccc2c(CNCC(=O)OC(C)(C)C)c2ccccc12)C(=O)CCCC(=O)N(C)Cc1c2ccccc2c(CN(C)C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate?
The InChIKey is ZDZKHLRHXIKNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N4O6/c1-50(2,3)60-48(58)30-52-29-42-34-19-10-12-21-36(34)43(37-22-13-11-20-35(37)42)31-53(7)46(56)27-18-28-47(57)54(8)32-44-38-23-14-16-25-40(38)45(41-26-17-15-24-39(41)44)33-55(9)49(59)61-51(4,5)6/h10-17,19-26,52H,18,27-33H2,1-9H3.
What are the key properties of tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate?
tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate has a molecular weight of 825.06 g/mol, XLogP of 9.88, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate is sourced from PubChem (CID 87981440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).