[(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate

C30H41N3O11 — CID 68718434

IUPAC[(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate
SMILESC=CC(=O)NCCCCCC(=O)Nc1ccc(CNC(=O)COC2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIInChI=1S/C30H41N3O11/c1-5-26(37)31-14-8-6-7-9-27(38)33-23-12-10-22(11-13-23)16-32-28(39)18-41-29-15-24(42-20(3)35)30(43-21(4)36)25(44-29)17-40-19(2)34/h5,10-13,24-25,29-30H,1,6-9,14-18H2,2-4H3,(H,31,37)(H,32,39)(H,33,38)/t24-,25-,29?,30+/m1/s1
InChIKeyNJLLTYKKVWQTPL-FXCTWSPVSA-N
MW619.67 g/mol
LogP1.66
Rot. Bonds17

About [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 68718434) has the molecular formula C30H41N3O11 and a molecular weight of 619.67 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate
PubChem CID68718434
Molecular FormulaC30H41N3O11
Molecular Weight619.67 g/mol
Exact Mass619.27
IUPAC Name[(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate
SMILESC=CC(=O)NCCCCCC(=O)Nc1ccc(CNC(=O)COC2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIInChI=1S/C30H41N3O11/c1-5-26(37)31-14-8-6-7-9-27(38)33-23-12-10-22(11-13-23)16-32-28(39)18-41-29-15-24(42-20(3)35)30(43-21(4)36)25(44-29)17-40-19(2)34/h5,10-13,24-25,29-30H,1,6-9,14-18H2,2-4H3,(H,31,37)(H,32,39)(H,33,38)/t24-,25-,29?,30+/m1/s1
InChIKeyNJLLTYKKVWQTPL-FXCTWSPVSA-N
XLogP1.66
TPSA184.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate
CID 11628729
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 126647911
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(8-anilino-8-oxooctanoyl)amino]oxyoxan-2-yl]methyl acetate
CID 16681539
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
6-acetamido-N-[[4-(butanoylamino)phenyl]methyl]hexanamide
CID 87018702
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate (CID 68718434) is [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate is C=CC(=O)NCCCCCC(=O)Nc1ccc(CNC(=O)COC2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1.
What is the InChIKey of [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is NJLLTYKKVWQTPL-FXCTWSPVSA-N. The full InChI is InChI=1S/C30H41N3O11/c1-5-26(37)31-14-8-6-7-9-27(38)33-23-12-10-22(11-13-23)16-32-28(39)18-41-29-15-24(42-20(3)35)30(43-21(4)36)25(44-29)17-40-19(2)34/h5,10-13,24-25,29-30H,1,6-9,14-18H2,2-4H3,(H,31,37)(H,32,39)(H,33,38)/t24-,25-,29?,30+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 619.67 g/mol, XLogP of 1.66, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-diacetyloxy-6-[2-oxo-2-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68718434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).