2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

C27H33BrN4O10 — CID 126003511

IUPAC2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)O
InChIInChI=1S/C27H33BrN4O10/c1-27(2,3)42-26(39)31-20(13-33)24(37)30-19(10-15-5-7-17(34)8-6-15)25(38)32-29-12-16-9-18(28)23(21(11-16)40-4)41-14-22(35)36/h5-9,11-12,19-20,33-34H,10,13-14H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,35,36)/b29-12-/t19-,20-/m0/s1
InChIKeyBIIQDZZAWHDKNU-AOJFLVIISA-N
MW653.48 g/mol
LogP1.69
Rot. Bonds13

About 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126003511) has the molecular formula C27H33BrN4O10 and a molecular weight of 653.48 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID126003511
Molecular FormulaC27H33BrN4O10
Molecular Weight653.48 g/mol
Exact Mass652.14
IUPAC Name2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)O
InChIInChI=1S/C27H33BrN4O10/c1-27(2,3)42-26(39)31-20(13-33)24(37)30-19(10-15-5-7-17(34)8-6-15)25(38)32-29-12-16-9-18(28)23(21(11-16)40-4)41-14-22(35)36/h5-9,11-12,19-20,33-34H,10,13-14H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,35,36)/b29-12-/t19-,20-/m0/s1
InChIKeyBIIQDZZAWHDKNU-AOJFLVIISA-N
XLogP1.69
TPSA205.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.48
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126003511) is 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is BIIQDZZAWHDKNU-AOJFLVIISA-N. The full InChI is InChI=1S/C27H33BrN4O10/c1-27(2,3)42-26(39)31-20(13-33)24(37)30-19(10-15-5-7-17(34)8-6-15)25(38)32-29-12-16-9-18(28)23(21(11-16)40-4)41-14-22(35)36/h5-9,11-12,19-20,33-34H,10,13-14H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,35,36)/b29-12-/t19-,20-/m0/s1.
What are the key properties of 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 653.48 g/mol, XLogP of 1.69, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126003511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).