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

C44H51N9O7 — CID 139249459

IUPAC2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C44H51N9O7/c1-44(2,3)60-43(59)51-38(42(58)50-23-39(54)49-24-40(55)56)22-31-20-32(25-52(27-34-12-4-8-16-45-34)28-35-13-5-9-17-46-35)41(57)33(21-31)26-53(29-36-14-6-10-18-47-36)30-37-15-7-11-19-48-37/h4-21,38,57H,22-30H2,1-3H3,(H,49,54)(H,50,58)(H,51,59)(H,55,56)/t38-/m0/s1
InChIKeyIGXHEUSOUOZHKT-LHEWISCISA-N
MW817.95 g/mol
LogP4.13
Rot. Bonds20

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

2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 139249459) has the molecular formula C44H51N9O7 and a molecular weight of 817.95 g/mol. Its IUPAC name is 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID139249459
Molecular FormulaC44H51N9O7
Molecular Weight817.95 g/mol
Exact Mass817.39
IUPAC Name2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C44H51N9O7/c1-44(2,3)60-43(59)51-38(42(58)50-23-39(54)49-24-40(55)56)22-31-20-32(25-52(27-34-12-4-8-16-45-34)28-35-13-5-9-17-46-35)41(57)33(21-31)26-53(29-36-14-6-10-18-47-36)30-37-15-7-11-19-48-37/h4-21,38,57H,22-30H2,1-3H3,(H,49,54)(H,50,58)(H,51,59)(H,55,56)/t38-/m0/s1
InChIKeyIGXHEUSOUOZHKT-LHEWISCISA-N
XLogP4.13
TPSA212.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic 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 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid (CID 139249459) is 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is IGXHEUSOUOZHKT-LHEWISCISA-N. The full InChI is InChI=1S/C44H51N9O7/c1-44(2,3)60-43(59)51-38(42(58)50-23-39(54)49-24-40(55)56)22-31-20-32(25-52(27-34-12-4-8-16-45-34)28-35-13-5-9-17-46-35)41(57)33(21-31)26-53(29-36-14-6-10-18-47-36)30-37-15-7-11-19-48-37/h4-21,38,57H,22-30H2,1-3H3,(H,49,54)(H,50,58)(H,51,59)(H,55,56)/t38-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 817.95 g/mol, XLogP of 4.13, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 139249459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).