(4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one

C33H53N3O6 — CID 170207390

IUPAC(4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one
SMILESC=CC(=O)N1CCOC[C@H]1C[C@@H](C)CC(=C)C(=O)N1CCOC[C@@H]1C[C@@H](C)CC(=C)C(=O)N1CCOC[C@@H]1CC(C)C
InChIInChI=1S/C33H53N3O6/c1-8-31(37)34-9-12-40-21-29(34)18-24(4)16-27(7)33(39)36-11-14-42-22-30(36)19-25(5)17-26(6)32(38)35-10-13-41-20-28(35)15-23(2)3/h8,23-25,28-30H,1,6-7,9-22H2,2-5H3/t24-,25-,28-,29+,30-/m0/s1
InChIKeyJFBRUTIYSGJZQK-GXYTUBKQSA-N
MW587.80 g/mol
LogP3.85
Rot. Bonds13

About (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one

(4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one (PubChem CID 170207390) has the molecular formula C33H53N3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one
PubChem CID170207390
Molecular FormulaC33H53N3O6
Molecular Weight587.80 g/mol
Exact Mass587.39
IUPAC Name(4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one
SMILESC=CC(=O)N1CCOC[C@H]1C[C@@H](C)CC(=C)C(=O)N1CCOC[C@@H]1C[C@@H](C)CC(=C)C(=O)N1CCOC[C@@H]1CC(C)C
InChIInChI=1S/C33H53N3O6/c1-8-31(37)34-9-12-40-21-29(34)18-24(4)16-27(7)33(39)36-11-14-42-22-30(36)19-25(5)17-26(6)32(38)35-10-13-41-20-28(35)15-23(2)3/h8,23-25,28-30H,1,6-7,9-22H2,2-5H3/t24-,25-,28-,29+,30-/m0/s1
InChIKeyJFBRUTIYSGJZQK-GXYTUBKQSA-N
XLogP3.85
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one with MolForge

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Related Compounds

1-[3-(2-hydroxy-2-phenylethyl)morpholin-4-yl]prop-2-en-1-one
CID 166406225
4-amino-3-methoxy-1-[3-(2-methylpropyl)morpholin-4-yl]butan-1-one
CID 120592120
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
CID 124681978
1-(3-methylmorpholin-4-yl)prop-2-en-1-one;prop-1-ene
CID 171499293
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(2-methylpropyl)morpholin-4-yl]ethanone;hydrochloride
CID 119782067
1-(3-ethylmorpholin-4-yl)but-2-en-1-one
CID 78966287
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(2-methylpropyl)morpholin-4-yl]methanone
CID 95380643
(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 95380663
2-(hydroxymethyl)-1-(3-methylmorpholin-4-yl)prop-2-en-1-one
CID 131132260
[(3R)-3-(2-methylpropyl)morpholin-4-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
CID 95380672

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one?
The IUPAC name of (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one (CID 170207390) is (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one.
What is the SMILES notation for (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one?
The canonical SMILES for (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one is C=CC(=O)N1CCOC[C@H]1C[C@@H](C)CC(=C)C(=O)N1CCOC[C@@H]1C[C@@H](C)CC(=C)C(=O)N1CCOC[C@@H]1CC(C)C.
What is the InChIKey of (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one?
The InChIKey is JFBRUTIYSGJZQK-GXYTUBKQSA-N. The full InChI is InChI=1S/C33H53N3O6/c1-8-31(37)34-9-12-40-21-29(34)18-24(4)16-27(7)33(39)36-11-14-42-22-30(36)19-25(5)17-26(6)32(38)35-10-13-41-20-28(35)15-23(2)3/h8,23-25,28-30H,1,6-7,9-22H2,2-5H3/t24-,25-,28-,29+,30-/m0/s1.
What are the key properties of (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one?
(4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one has a molecular weight of 587.80 g/mol, XLogP of 3.85, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2-methylidene-1-[(3S)-3-[(2S)-2-methyl-4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]pent-4-enyl]morpholin-4-yl]-5-[(3R)-4-prop-2-enoylmorpholin-3-yl]pentan-1-one is sourced from PubChem (CID 170207390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).