[(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

C39H58ClN3O10S — CID 130450141

IUPAC[(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
SMILESCOc1cc(C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CCOC(=O)N2)cc(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]2(C)O[C@H]2C(C)C)c1Cl
InChIInChI=1S/C39H58ClN3O10S/c1-23(2)34-38(7,53-34)30(52-35(46)25(4)42(8)31(44)15-16-37(5,6)54)22-32(45)43(9)27-20-26(21-28(49-10)33(27)40)19-24(3)13-12-14-29(50-11)39(48)17-18-51-36(47)41-39/h12-14,20-21,23,25,29-30,34,48,54H,15-19,22H2,1-11H3,(H,41,47)/b14-12+,24-13+/t25-,29+,30-,34-,38-,39-/m0/s1
InChIKeyRAOTWUDHNOEUJU-UXBRFQDOSA-N
MW796.42 g/mol
LogP5.64
Rot. Bonds18

About [(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

[(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 (PubChem CID 130450141) has the molecular formula C39H58ClN3O10S and a molecular weight of 796.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130450141
Molecular FormulaC39H58ClN3O10S
Molecular Weight796.42 g/mol
Exact Mass795.35
IUPAC Name[(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
SMILESCOc1cc(C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CCOC(=O)N2)cc(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]2(C)O[C@H]2C(C)C)c1Cl
InChIInChI=1S/C39H58ClN3O10S/c1-23(2)34-38(7,53-34)30(52-35(46)25(4)42(8)31(44)15-16-37(5,6)54)22-32(45)43(9)27-20-26(21-28(49-10)33(27)40)19-24(3)13-12-14-29(50-11)39(48)17-18-51-36(47)41-39/h12-14,20-21,23,25,29-30,34,48,54H,15-19,22H2,1-11H3,(H,41,47)/b14-12+,24-13+/t25-,29+,30-,34-,38-,39-/m0/s1
InChIKeyRAOTWUDHNOEUJU-UXBRFQDOSA-N
XLogP5.64
TPSA156.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.42
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CCOC(=O)N2)cc(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]2(C)O[C@H]2C(C)C)c1Cl.
What is the InChIKey of [(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?
The InChIKey is RAOTWUDHNOEUJU-UXBRFQDOSA-N. The full InChI is InChI=1S/C39H58ClN3O10S/c1-23(2)34-38(7,53-34)30(52-35(46)25(4)42(8)31(44)15-16-37(5,6)54)22-32(45)43(9)27-20-26(21-28(49-10)33(27)40)19-24(3)13-12-14-29(50-11)39(48)17-18-51-36(47)41-39/h12-14,20-21,23,25,29-30,34,48,54H,15-19,22H2,1-11H3,(H,41,47)/b14-12+,24-13+/t25-,29+,30-,34-,38-,39-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 796.42 g/mol, XLogP of 5.64, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130450141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).