[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate

C47H68N8O10 — CID 58895669

IUPAC[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate
SMILESCCN1CCN(C(=O)NC(c2ccc(OC(=O)NCCCCCCCCCNC(=O)Oc3ccc(C(NC(=O)N4CCN(CC)C(=O)C4=O)C(C)(C)C)cc3)cc2)C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C47H68N8O10/c1-9-52-28-30-54(40(58)38(52)56)42(60)50-36(46(3,4)5)32-18-22-34(23-19-32)64-44(62)48-26-16-14-12-11-13-15-17-27-49-45(63)65-35-24-20-33(21-25-35)37(47(6,7)8)51-43(61)55-31-29-53(10-2)39(57)41(55)59/h18-25,36-37H,9-17,26-31H2,1-8H3,(H,48,62)(H,49,63)(H,50,60)(H,51,61)
InChIKeyCOJDPSDTMHIQCI-UHFFFAOYSA-N
MW905.11 g/mol
LogP6.27
Rot. Bonds18

About [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate

[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate (PubChem CID 58895669) has the molecular formula C47H68N8O10 and a molecular weight of 905.11 g/mol. Its IUPAC name is [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate.

Molecular Properties

Compound Name[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate
PubChem CID58895669
Molecular FormulaC47H68N8O10
Molecular Weight905.11 g/mol
Exact Mass904.51
IUPAC Name[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate
SMILESCCN1CCN(C(=O)NC(c2ccc(OC(=O)NCCCCCCCCCNC(=O)Oc3ccc(C(NC(=O)N4CCN(CC)C(=O)C4=O)C(C)(C)C)cc3)cc2)C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C47H68N8O10/c1-9-52-28-30-54(40(58)38(52)56)42(60)50-36(46(3,4)5)32-18-22-34(23-19-32)64-44(62)48-26-16-14-12-11-13-15-17-27-49-45(63)65-35-24-20-33(21-25-35)37(47(6,7)8)51-43(61)55-31-29-53(10-2)39(57)41(55)59/h18-25,36-37H,9-17,26-31H2,1-8H3,(H,48,62)(H,49,63)(H,50,60)(H,51,61)
InChIKeyCOJDPSDTMHIQCI-UHFFFAOYSA-N
XLogP6.27
TPSA216.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.11
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate with MolForge

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
4-ethyl-2,3-dioxo-N-[2-oxo-1-(4-phenylmethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 54395902
[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid
CID 134814907
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
4-ethyl-2,3-dioxo-N-(2-oxo-1-phenylethyl)piperazine-1-carboxamide
CID 19880173
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl chloride
CID 13212084
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
4-ethyl-N-[2-(methylamino)-2-oxo-1-phenylethyl]-2,3-dioxopiperazine-1-carboxamide;yttrium
CID 59188807
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate
CID 153367840
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 121016821

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate?
The IUPAC name of [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate (CID 58895669) is [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate.
What is the SMILES notation for [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate?
The canonical SMILES for [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate is CCN1CCN(C(=O)NC(c2ccc(OC(=O)NCCCCCCCCCNC(=O)Oc3ccc(C(NC(=O)N4CCN(CC)C(=O)C4=O)C(C)(C)C)cc3)cc2)C(C)(C)C)C(=O)C1=O.
What is the InChIKey of [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate?
The InChIKey is COJDPSDTMHIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N8O10/c1-9-52-28-30-54(40(58)38(52)56)42(60)50-36(46(3,4)5)32-18-22-34(23-19-32)64-44(62)48-26-16-14-12-11-13-15-17-27-49-45(63)65-35-24-20-33(21-25-35)37(47(6,7)8)51-43(61)55-31-29-53(10-2)39(57)41(55)59/h18-25,36-37H,9-17,26-31H2,1-8H3,(H,48,62)(H,49,63)(H,50,60)(H,51,61).
What are the key properties of [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate?
[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate has a molecular weight of 905.11 g/mol, XLogP of 6.27, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate is sourced from PubChem (CID 58895669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).