(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide

C28H39ClN2O8 — CID 89377052

IUPAC(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
SMILESCC[C@@H]1C[C@](O)([C@@H](/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)[C@@]3(C)CO3)c2)OC)NC(=O)O1
InChIInChI=1S/C28H39ClN2O8/c1-7-19-15-28(35,30-26(34)39-19)23(37-6)10-8-9-17(2)11-18-12-20(25(29)21(13-18)36-5)31(4)24(33)14-22(32)27(3)16-38-27/h8-10,12-13,19,22-23,32,35H,7,11,14-16H2,1-6H3,(H,30,34)/b10-8+,17-9+/t19-,22+,23-,27-,28+/m1/s1
InChIKeyQCBFCPAWXCSTMO-ZVPHGMQDSA-N
MW567.08 g/mol
LogP3.51
Rot. Bonds12

About (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide

(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide (PubChem CID 89377052) has the molecular formula C28H39ClN2O8 and a molecular weight of 567.08 g/mol. Its IUPAC name is (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide.

Molecular Properties

Compound Name(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
PubChem CID89377052
Molecular FormulaC28H39ClN2O8
Molecular Weight567.08 g/mol
Exact Mass566.24
IUPAC Name(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
SMILESCC[C@@H]1C[C@](O)([C@@H](/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)[C@@]3(C)CO3)c2)OC)NC(=O)O1
InChIInChI=1S/C28H39ClN2O8/c1-7-19-15-28(35,30-26(34)39-19)23(37-6)10-8-9-17(2)11-18-12-20(25(29)21(13-18)36-5)31(4)24(33)14-22(32)27(3)16-38-27/h8-10,12-13,19,22-23,32,35H,7,11,14-16H2,1-6H3,(H,30,34)/b10-8+,17-9+/t19-,22+,23-,27-,28+/m1/s1
InChIKeyQCBFCPAWXCSTMO-ZVPHGMQDSA-N
XLogP3.51
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.08
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide with MolForge

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Related Compounds

4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one
CID 126703959
[(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
CID 174191704
N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
CID 155442405
(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
CID 138644168
[(1S)-3-[2-chloro-5-[(2E,4E,6R)-6-[(4S)-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-[(2S,3S)-2-methyl-3-propan-2-yloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
CID 130450141
N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide
CID 123666040
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
CID 144647965
(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine
CID 145224378
6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one
CID 170083808
(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
CID 135303688
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol
CID 144693484
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea
CID 144647948

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
The IUPAC name of (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide (CID 89377052) is (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide.
What is the SMILES notation for (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
The canonical SMILES for (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide is CC[C@@H]1C[C@](O)([C@@H](/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)[C@@]3(C)CO3)c2)OC)NC(=O)O1.
What is the InChIKey of (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
The InChIKey is QCBFCPAWXCSTMO-ZVPHGMQDSA-N. The full InChI is InChI=1S/C28H39ClN2O8/c1-7-19-15-28(35,30-26(34)39-19)23(37-6)10-8-9-17(2)11-18-12-20(25(29)21(13-18)36-5)31(4)24(33)14-22(32)27(3)16-38-27/h8-10,12-13,19,22-23,32,35H,7,11,14-16H2,1-6H3,(H,30,34)/b10-8+,17-9+/t19-,22+,23-,27-,28+/m1/s1.
What are the key properties of (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide has a molecular weight of 567.08 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide is sourced from PubChem (CID 89377052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).