[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate

C52H85N5O14S2 — CID 163700874

IUPAC[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
SMILESCCC(SC1CC(=O)N(CCOCCOCCN2C(=O)CC(SC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC(=O)N(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3CC(OC)NC(=O)O3)C2=O)C1=O)C1CCCCCC(C)CC1
InChIInChI=1S/C52H85N5O14S2/c1-12-37(35-17-15-13-14-16-32(2)18-19-35)72-38-29-44(60)56(47(38)62)22-24-67-26-27-68-25-23-57-45(61)30-39(48(57)63)73-51(5,6)21-20-42(58)55(10)34(4)49(64)70-40(31-43(59)54(8)9)52(7)46(71-52)33(3)36-28-41(66-11)53-50(65)69-36/h32-41,46H,12-31H2,1-11H3,(H,53,65)/t32?,33-,34+,35?,36+,37?,38?,39?,40+,41?,46+,52+/m1/s1
InChIKeyKAWFDVUFEAWILJ-AEIGOXEISA-N
MW1068.41 g/mol
LogP5.58
Rot. Bonds27

About [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate

[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate (PubChem CID 163700874) has the molecular formula C52H85N5O14S2 and a molecular weight of 1068.41 g/mol. Its IUPAC name is [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate.

Molecular Properties

Compound Name[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
PubChem CID163700874
Molecular FormulaC52H85N5O14S2
Molecular Weight1068.41 g/mol
Exact Mass1067.55
IUPAC Name[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
SMILESCCC(SC1CC(=O)N(CCOCCOCCN2C(=O)CC(SC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC(=O)N(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3CC(OC)NC(=O)O3)C2=O)C1=O)C1CCCCCC(C)CC1
InChIInChI=1S/C52H85N5O14S2/c1-12-37(35-17-15-13-14-16-32(2)18-19-35)72-38-29-44(60)56(47(38)62)22-24-67-26-27-68-25-23-57-45(61)30-39(48(57)63)73-51(5,6)21-20-42(58)55(10)34(4)49(64)70-40(31-43(59)54(8)9)52(7)46(71-52)33(3)36-28-41(66-11)53-50(65)69-36/h32-41,46H,12-31H2,1-11H3,(H,53,65)/t32?,33-,34+,35?,36+,37?,38?,39?,40+,41?,46+,52+/m1/s1
InChIKeyKAWFDVUFEAWILJ-AEIGOXEISA-N
XLogP5.58
TPSA220.23 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate?
The IUPAC name of [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate (CID 163700874) is [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate.
What is the SMILES notation for [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate?
The canonical SMILES for [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate is CCC(SC1CC(=O)N(CCOCCOCCN2C(=O)CC(SC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC(=O)N(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3CC(OC)NC(=O)O3)C2=O)C1=O)C1CCCCCC(C)CC1.
What is the InChIKey of [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate?
The InChIKey is KAWFDVUFEAWILJ-AEIGOXEISA-N. The full InChI is InChI=1S/C52H85N5O14S2/c1-12-37(35-17-15-13-14-16-32(2)18-19-35)72-38-29-44(60)56(47(38)62)22-24-67-26-27-68-25-23-57-45(61)30-39(48(57)63)73-51(5,6)21-20-42(58)55(10)34(4)49(64)70-40(31-43(59)54(8)9)52(7)46(71-52)33(3)36-28-41(66-11)53-50(65)69-36/h32-41,46H,12-31H2,1-11H3,(H,53,65)/t32?,33-,34+,35?,36+,37?,38?,39?,40+,41?,46+,52+/m1/s1.
What are the key properties of [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate?
[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate has a molecular weight of 1068.41 g/mol, XLogP of 5.58, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate is sourced from PubChem (CID 163700874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).