[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C35H57N5O10S — CID 174020163

IUPAC[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
SMILESCC(C)NC(=O)O[C@@H](C)[C@@H](C)[C@@H]1O[C@@]1(C)[C@H](CC(=O)N(C)C)OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C35H57N5O10S/c1-19(2)37-34(47)48-22(5)20(3)30-35(6,50-30)26(17-28(42)38(7)8)49-33(46)21(4)39(9)27(41)14-15-51-25-16-29(43)40(32(25)45)18-23-10-12-24(13-11-23)31(36)44/h19-26,30H,10-18H2,1-9H3,(H2,36,44)(H,37,47)/t20-,21+,22+,23?,24?,25?,26+,30+,35+/m1/s1
InChIKeyNPOCHOZJQBRGPZ-BCENZASWSA-N
MW739.93 g/mol
LogP2.08
Rot. Bonds17

About [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 174020163) has the molecular formula C35H57N5O10S and a molecular weight of 739.93 g/mol. Its IUPAC name is [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

Compound Name[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
PubChem CID174020163
Molecular FormulaC35H57N5O10S
Molecular Weight739.93 g/mol
Exact Mass739.38
IUPAC Name[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
SMILESCC(C)NC(=O)O[C@@H](C)[C@@H](C)[C@@H]1O[C@@]1(C)[C@H](CC(=O)N(C)C)OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C35H57N5O10S/c1-19(2)37-34(47)48-22(5)20(3)30-35(6,50-30)26(17-28(42)38(7)8)49-33(46)21(4)39(9)27(41)14-15-51-25-16-29(43)40(32(25)45)18-23-10-12-24(13-11-23)31(36)44/h19-26,30H,10-18H2,1-9H3,(H2,36,44)(H,37,47)/t20-,21+,22+,23?,24?,25?,26+,30+,35+/m1/s1
InChIKeyNPOCHOZJQBRGPZ-BCENZASWSA-N
XLogP2.08
TPSA198.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?
The IUPAC name of [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 174020163) is [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.
What is the SMILES notation for [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?
The canonical SMILES for [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is CC(C)NC(=O)O[C@@H](C)[C@@H](C)[C@@H]1O[C@@]1(C)[C@H](CC(=O)N(C)C)OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?
The InChIKey is NPOCHOZJQBRGPZ-BCENZASWSA-N. The full InChI is InChI=1S/C35H57N5O10S/c1-19(2)37-34(47)48-22(5)20(3)30-35(6,50-30)26(17-28(42)38(7)8)49-33(46)21(4)39(9)27(41)14-15-51-25-16-29(43)40(32(25)45)18-23-10-12-24(13-11-23)31(36)44/h19-26,30H,10-18H2,1-9H3,(H2,36,44)(H,37,47)/t20-,21+,22+,23?,24?,25?,26+,30+,35+/m1/s1.
What are the key properties of [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?
[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 739.93 g/mol, XLogP of 2.08, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 174020163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).