3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

C43H50N8O6 — CID 134827789

IUPAC3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C43H50N8O6/c1-43(2,3)57-42(56)49-38(41(55)48-21-16-39(52)53)24-31-22-32(25-50(27-34-12-4-8-17-44-34)28-35-13-5-9-18-45-35)40(54)33(23-31)26-51(29-36-14-6-10-19-46-36)30-37-15-7-11-20-47-37/h4-15,17-20,22-23,38,54H,16,21,24-30H2,1-3H3,(H,48,55)(H,49,56)(H,52,53)/t38-/m0/s1
InChIKeyLFSUBYRSNCWSBI-LHEWISCISA-N
MW774.92 g/mol
LogP5.40
Rot. Bonds19

About 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 134827789) has the molecular formula C43H50N8O6 and a molecular weight of 774.92 g/mol. Its IUPAC name is 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
PubChem CID134827789
Molecular FormulaC43H50N8O6
Molecular Weight774.92 g/mol
Exact Mass774.39
IUPAC Name3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C43H50N8O6/c1-43(2,3)57-42(56)49-38(41(55)48-21-16-39(52)53)24-31-22-32(25-50(27-34-12-4-8-17-44-34)28-35-13-5-9-18-45-35)40(54)33(23-31)26-51(29-36-14-6-10-19-46-36)30-37-15-7-11-20-47-37/h4-15,17-20,22-23,38,54H,16,21,24-30H2,1-3H3,(H,48,55)(H,49,56)(H,52,53)/t38-/m0/s1
InChIKeyLFSUBYRSNCWSBI-LHEWISCISA-N
XLogP5.40
TPSA183.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(2-Chloro-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827781
3-(2-Chloro-2-fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827824
3-(2-Fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827835
3-(2-Bromo-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827857
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; nickel(4+); 2-(2-pyridyl)pyridine
CID 86576182
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 2-(2-pyridyl)pyridine; zinc(4+)
CID 86576216
Methyl 3-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)propan-oate
CID 86727955
3-(3,5-Bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl) propanoic acid
CID 86727956
Boc-DpaTyr-OMe
CID 101404435
H-DpaTyr-OMe
CID 134827846
(2S)-N-[1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[(2-amino-3-pyridin-4-ylpropanoyl)-methylamino]-N,3-dimethylbutanamide;(2S)-N-[1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide;tert-butyl N-[1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157545553
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 167136794

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 134827789) is 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The InChIKey is LFSUBYRSNCWSBI-LHEWISCISA-N. The full InChI is InChI=1S/C43H50N8O6/c1-43(2,3)57-42(56)49-38(41(55)48-21-16-39(52)53)24-31-22-32(25-50(27-34-12-4-8-17-44-34)28-35-13-5-9-18-45-35)40(54)33(23-31)26-51(29-36-14-6-10-19-46-36)30-37-15-7-11-20-47-37/h4-15,17-20,22-23,38,54H,16,21,24-30H2,1-3H3,(H,48,55)(H,49,56)(H,52,53)/t38-/m0/s1.
What are the key properties of 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 774.92 g/mol, XLogP of 5.40, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 134827789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).