[(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

C31H37N3O7 — CID 170261278

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](ONC(=O)/C=C/c2ccc(CNCCc3c(C)[nH]c4ccccc34)cc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H37N3O7/c1-19-25(26-7-5-6-8-27(26)33-19)15-16-32-18-24-11-9-23(10-12-24)13-14-29(37)34-41-30-17-28(39-21(3)35)31(20(2)38-30)40-22(4)36/h5-14,20,28,30-33H,15-18H2,1-4H3,(H,34,37)/b14-13+/t20-,28-,30-,31-/m0/s1
InChIKeyIHZVUOQBUFGYSL-MQVJFHOLSA-N
MW563.65 g/mol
LogP3.87
Rot. Bonds11

About [(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

[(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 (PubChem CID 170261278) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170261278
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](ONC(=O)/C=C/c2ccc(CNCCc3c(C)[nH]c4ccccc34)cc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H37N3O7/c1-19-25(26-7-5-6-8-27(26)33-19)15-16-32-18-24-11-9-23(10-12-24)13-14-29(37)34-41-30-17-28(39-21(3)35)31(20(2)38-30)40-22(4)36/h5-14,20,28,30-33H,15-18H2,1-4H3,(H,34,37)/b14-13+/t20-,28-,30-,31-/m0/s1
InChIKeyIHZVUOQBUFGYSL-MQVJFHOLSA-N
XLogP3.87
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H](C)O[C@@H](ONC(=O)/C=C/c2ccc(CNCCc3c(C)[nH]c4ccccc34)cc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is IHZVUOQBUFGYSL-MQVJFHOLSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-19-25(26-7-5-6-8-27(26)33-19)15-16-32-18-24-11-9-23(10-12-24)13-14-29(37)34-41-30-17-28(39-21(3)35)31(20(2)38-30)40-22(4)36/h5-14,20,28,30-33H,15-18H2,1-4H3,(H,34,37)/b14-13+/t20-,28-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.65 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170261278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).