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

C40H45N7O5 — CID 134827859

IUPAC(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)O
InChIInChI=1S/C40H45N7O5/c1-40(2,3)52-39(51)45-36(38(49)50)22-29-20-30(23-46(25-32-12-4-8-16-41-32)26-33-13-5-9-17-42-33)37(48)31(21-29)24-47(27-34-14-6-10-18-43-34)28-35-15-7-11-19-44-35/h4-21,36,48H,22-28H2,1-3H3,(H,45,51)(H,49,50)/t36-/m0/s1
InChIKeyPOFLTUZGQMXAPG-BHVANESWSA-N
MW703.84 g/mol
LogP5.90
Rot. Bonds16

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

(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 134827859) has the molecular formula C40H45N7O5 and a molecular weight of 703.84 g/mol. Its IUPAC name is (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID134827859
Molecular FormulaC40H45N7O5
Molecular Weight703.84 g/mol
Exact Mass703.35
IUPAC Name(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)O
InChIInChI=1S/C40H45N7O5/c1-40(2,3)52-39(51)45-36(38(49)50)22-29-20-30(23-46(25-32-12-4-8-16-41-32)26-33-13-5-9-17-42-33)37(48)31(21-29)24-47(27-34-14-6-10-18-43-34)28-35-15-7-11-19-44-35/h4-21,36,48H,22-28H2,1-3H3,(H,45,51)(H,49,50)/t36-/m0/s1
InChIKeyPOFLTUZGQMXAPG-BHVANESWSA-N
XLogP5.90
TPSA153.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 134827859) is (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is POFLTUZGQMXAPG-BHVANESWSA-N. The full InChI is InChI=1S/C40H45N7O5/c1-40(2,3)52-39(51)45-36(38(49)50)22-29-20-30(23-46(25-32-12-4-8-16-41-32)26-33-13-5-9-17-42-33)37(48)31(21-29)24-47(27-34-14-6-10-18-43-34)28-35-15-7-11-19-44-35/h4-21,36,48H,22-28H2,1-3H3,(H,45,51)(H,49,50)/t36-/m0/s1.
What are the key properties of (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 703.84 g/mol, XLogP of 5.90, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 134827859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).