2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

C55H84N12O13 — CID 122219094

IUPAC2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCc1ccc(/N=N/c2ccc(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C55H84N12O13/c1-46(2,3)80-45(79)65-54(18,19)43(76)63-49(8,9)38(71)58-47(4,5)36(69)56-30-31-22-26-33(27-23-31)66-67-34-28-24-32(25-29-34)35(68)57-48(6,7)37(70)59-50(10,11)39(72)60-51(12,13)40(73)61-52(14,15)41(74)62-53(16,17)42(75)64-55(20,21)44(77)78/h22-29H,30H2,1-21H3,(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,74)(H,63,76)(H,64,75)(H,65,79)(H,77,78)/b67-66+
InChIKeyKWGUSLUZASUHQH-OKGUBMGJSA-N
MW1121.35 g/mol
LogP3.88
Rot. Bonds23

About 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 122219094) has the molecular formula C55H84N12O13 and a molecular weight of 1121.35 g/mol. Its IUPAC name is 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID122219094
Molecular FormulaC55H84N12O13
Molecular Weight1121.35 g/mol
Exact Mass1120.63
IUPAC Name2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCc1ccc(/N=N/c2ccc(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C55H84N12O13/c1-46(2,3)80-45(79)65-54(18,19)43(76)63-49(8,9)38(71)58-47(4,5)36(69)56-30-31-22-26-33(27-23-31)66-67-34-28-24-32(25-29-34)35(68)57-48(6,7)37(70)59-50(10,11)39(72)60-51(12,13)40(73)61-52(14,15)41(74)62-53(16,17)42(75)64-55(20,21)44(77)78/h22-29H,30H2,1-21H3,(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,74)(H,63,76)(H,64,75)(H,65,79)(H,77,78)/b67-66+
InChIKeyKWGUSLUZASUHQH-OKGUBMGJSA-N
XLogP3.88
TPSA362.25 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.35
LogP ≤ 53.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
CID 142057141
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 90948629
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
4-chloro-N-[1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-methyl-1-oxopropan-2-yl]benzamide
CID 46911102
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 122219094) is 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCc1ccc(/N=N/c2ccc(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is KWGUSLUZASUHQH-OKGUBMGJSA-N. The full InChI is InChI=1S/C55H84N12O13/c1-46(2,3)80-45(79)65-54(18,19)43(76)63-49(8,9)38(71)58-47(4,5)36(69)56-30-31-22-26-33(27-23-31)66-67-34-28-24-32(25-29-34)35(68)57-48(6,7)37(70)59-50(10,11)39(72)60-51(12,13)40(73)61-52(14,15)41(74)62-53(16,17)42(75)64-55(20,21)44(77)78/h22-29H,30H2,1-21H3,(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,74)(H,63,76)(H,64,75)(H,65,79)(H,77,78)/b67-66+.
What are the key properties of 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 1121.35 g/mol, XLogP of 3.88, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 122219094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).