2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid

C73H84N6O8 — CID 71746899

IUPAC2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid
SMILESCC(C)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C73H84N6O8/c1-48(2)74(67(80)54-28-14-13-15-29-54)42-55-30-16-22-36-61(55)68(81)75(49(3)4)43-56-31-17-23-37-62(56)69(82)76(50(5)6)44-57-32-18-24-38-63(57)70(83)77(51(7)8)45-58-33-19-25-39-64(58)71(84)78(52(9)10)46-59-34-20-26-40-65(59)72(85)79(53(11)12)47-60-35-21-27-41-66(60)73(86)87/h13-41,48-53H,42-47H2,1-12H3,(H,86,87)
InChIKeyBMENEXGXHWXDGA-UHFFFAOYSA-N
MW1173.51 g/mol
LogP13.69
Rot. Bonds25

About 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid

2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid (PubChem CID 71746899) has the molecular formula C73H84N6O8 and a molecular weight of 1173.51 g/mol. Its IUPAC name is 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid
PubChem CID71746899
Molecular FormulaC73H84N6O8
Molecular Weight1173.51 g/mol
Exact Mass1172.64
IUPAC Name2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid
SMILESCC(C)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C73H84N6O8/c1-48(2)74(67(80)54-28-14-13-15-29-54)42-55-30-16-22-36-61(55)68(81)75(49(3)4)43-56-31-17-23-37-62(56)69(82)76(50(5)6)44-57-32-18-24-38-63(57)70(83)77(51(7)8)45-58-33-19-25-39-64(58)71(84)78(52(9)10)46-59-34-20-26-40-65(59)72(85)79(53(11)12)47-60-35-21-27-41-66(60)73(86)87/h13-41,48-53H,42-47H2,1-12H3,(H,86,87)
InChIKeyBMENEXGXHWXDGA-UHFFFAOYSA-N
XLogP13.69
TPSA159.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.51
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 113354301
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid
CID 10022786
N-[(2-aminophenyl)methyl]-2-bromo-N-propan-2-ylbenzamide
CID 43460393
N-benzyl-2-methyl-N-propan-2-ylbenzamide
CID 562391
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid
CID 104601355
N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759824
2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid
CID 141470749
2-[[[(1S)-1-carboxyethyl]-(2-methoxyacetyl)amino]methyl]benzoic acid
CID 174834281
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid (CID 71746899) is 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid is CC(C)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)N(Cc1ccccc1C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)c1ccccc1.
What is the InChIKey of 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid?
The InChIKey is BMENEXGXHWXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H84N6O8/c1-48(2)74(67(80)54-28-14-13-15-29-54)42-55-30-16-22-36-61(55)68(81)75(49(3)4)43-56-31-17-23-37-62(56)69(82)76(50(5)6)44-57-32-18-24-38-63(57)70(83)77(51(7)8)45-58-33-19-25-39-64(58)71(84)78(52(9)10)46-59-34-20-26-40-65(59)72(85)79(53(11)12)47-60-35-21-27-41-66(60)73(86)87/h13-41,48-53H,42-47H2,1-12H3,(H,86,87).
What are the key properties of 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid?
2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid has a molecular weight of 1173.51 g/mol, XLogP of 13.69, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 71746899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).