(2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide

C28H32BrN5O5 — CID 23817699

IUPAC(2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CCn3cc(CCO)nn3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C28H32BrN5O5/c1-18(5-3-4-13-33-17-23(12-14-35)31-32-33)28(39)24-15-21(29)8-11-25(24)34(27(28)38)16-20-6-9-22(10-7-20)30-26(37)19(2)36/h3,5-11,15,17-19,35-36,39H,4,12-14,16H2,1-2H3,(H,30,37)/b5-3+/t18-,19-,28+/m0/s1
InChIKeyWUVPJPGYILRJJG-QCJRHAQRSA-N
MW598.50 g/mol
LogP2.91
Rot. Bonds11

About (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide

(2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide (PubChem CID 23817699) has the molecular formula C28H32BrN5O5 and a molecular weight of 598.50 g/mol. Its IUPAC name is (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide
PubChem CID23817699
Molecular FormulaC28H32BrN5O5
Molecular Weight598.50 g/mol
Exact Mass597.16
IUPAC Name(2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CCn3cc(CCO)nn3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C28H32BrN5O5/c1-18(5-3-4-13-33-17-23(12-14-35)31-32-33)28(39)24-15-21(29)8-11-25(24)34(27(28)38)16-20-6-9-22(10-7-20)30-26(37)19(2)36/h3,5-11,15,17-19,35-36,39H,4,12-14,16H2,1-2H3,(H,30,37)/b5-3+/t18-,19-,28+/m0/s1
InChIKeyWUVPJPGYILRJJG-QCJRHAQRSA-N
XLogP2.91
TPSA140.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.50
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide (CID 23817699) is (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide is C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CCn3cc(CCO)nn3)c3cc(Br)ccc32)cc1.
What is the InChIKey of (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The InChIKey is WUVPJPGYILRJJG-QCJRHAQRSA-N. The full InChI is InChI=1S/C28H32BrN5O5/c1-18(5-3-4-13-33-17-23(12-14-35)31-32-33)28(39)24-15-21(29)8-11-25(24)34(27(28)38)16-20-6-9-22(10-7-20)30-26(37)19(2)36/h3,5-11,15,17-19,35-36,39H,4,12-14,16H2,1-2H3,(H,30,37)/b5-3+/t18-,19-,28+/m0/s1.
What are the key properties of (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide?
(2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide has a molecular weight of 598.50 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 23817699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).