2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid

C33H38FN3O9 — CID 170158229

IUPAC2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid
SMILESCC(=O)O[C@H]1[C@H](ONC(=O)/C=C/c2ccc(CNCCc3c(C)[nH]c4ccccc34)cc2)O[C@H](CF)[C@H](CC(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H38FN3O9/c1-19-24(25-6-4-5-7-27(25)36-19)14-15-35-18-23-10-8-22(9-11-23)12-13-29(40)37-46-33-32(44-21(3)39)31(43-20(2)38)26(16-30(41)42)28(17-34)45-33/h4-13,26,28,31-33,35-36H,14-18H2,1-3H3,(H,37,40)(H,41,42)/b13-12+/t26-,28+,31-,32+,33-/m0/s1
InChIKeyDAOZIMOMSTVOHT-XPXIXYRTSA-N
MW639.68 g/mol
LogP3.52
Rot. Bonds14

About 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid

2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid (PubChem CID 170158229) has the molecular formula C33H38FN3O9 and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid
PubChem CID170158229
Molecular FormulaC33H38FN3O9
Molecular Weight639.68 g/mol
Exact Mass639.26
IUPAC Name2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid
SMILESCC(=O)O[C@H]1[C@H](ONC(=O)/C=C/c2ccc(CNCCc3c(C)[nH]c4ccccc34)cc2)O[C@H](CF)[C@H](CC(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H38FN3O9/c1-19-24(25-6-4-5-7-27(25)36-19)14-15-35-18-23-10-8-22(9-11-23)12-13-29(40)37-46-33-32(44-21(3)39)31(43-20(2)38)26(16-30(41)42)28(17-34)45-33/h4-13,26,28,31-33,35-36H,14-18H2,1-3H3,(H,37,40)(H,41,42)/b13-12+/t26-,28+,31-,32+,33-/m0/s1
InChIKeyDAOZIMOMSTVOHT-XPXIXYRTSA-N
XLogP3.52
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid with MolForge

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Related Compounds

[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-4-yl] acetate
CID 170261278
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide
CID 142365709
[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate
CID 89244659
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902737
N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 123838502
(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 118753189

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid (CID 170158229) is 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid is CC(=O)O[C@H]1[C@H](ONC(=O)/C=C/c2ccc(CNCCc3c(C)[nH]c4ccccc34)cc2)O[C@H](CF)[C@H](CC(=O)O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid?
The InChIKey is DAOZIMOMSTVOHT-XPXIXYRTSA-N. The full InChI is InChI=1S/C33H38FN3O9/c1-19-24(25-6-4-5-7-27(25)36-19)14-15-35-18-23-10-8-22(9-11-23)12-13-29(40)37-46-33-32(44-21(3)39)31(43-20(2)38)26(16-30(41)42)28(17-34)45-33/h4-13,26,28,31-33,35-36H,14-18H2,1-3H3,(H,37,40)(H,41,42)/b13-12+/t26-,28+,31-,32+,33-/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid?
2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid has a molecular weight of 639.68 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-3-yl]acetic acid is sourced from PubChem (CID 170158229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).