tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate

C50H84N2O15S2 — CID 167172372

IUPACtert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OCCC(C)(C)SCC(CS(=O)(=O)C(C)(C)CCOC(C)(C)C)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NC[C@@H]2C[C@H](O)C[C@@H](O[C@H]3[C@H](O)CCO[C@@H]3CO)O2)cc1
InChIInChI=1S/C50H84N2O15S2/c1-46(2,3)63-24-21-49(10,11)68-30-34(31-69(60,61)50(12,13)22-25-64-47(4,5)6)42(57)32-14-16-33(17-15-32)44(58)52-37(18-19-40(56)67-48(7,8)9)45(59)51-28-36-26-35(54)27-41(65-36)66-43-38(55)20-23-62-39(43)29-53/h14-17,34-39,41,43,53-55H,18-31H2,1-13H3,(H,51,59)(H,52,58)/t34?,35-,36-,37-,38+,39+,41+,43-/m0/s1
InChIKeyCDXKXXORGCPJLZ-OUYIOVENSA-N
MW1017.35 g/mol
LogP5.33
Rot. Bonds25

About tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate (PubChem CID 167172372) has the molecular formula C50H84N2O15S2 and a molecular weight of 1017.35 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
PubChem CID167172372
Molecular FormulaC50H84N2O15S2
Molecular Weight1017.35 g/mol
Exact Mass1016.53
IUPAC Nametert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OCCC(C)(C)SCC(CS(=O)(=O)C(C)(C)CCOC(C)(C)C)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NC[C@@H]2C[C@H](O)C[C@@H](O[C@H]3[C@H](O)CCO[C@@H]3CO)O2)cc1
InChIInChI=1S/C50H84N2O15S2/c1-46(2,3)63-24-21-49(10,11)68-30-34(31-69(60,61)50(12,13)22-25-64-47(4,5)6)42(57)32-14-16-33(17-15-32)44(58)52-37(18-19-40(56)67-48(7,8)9)45(59)51-28-36-26-35(54)27-41(65-36)66-43-38(55)20-23-62-39(43)29-53/h14-17,34-39,41,43,53-55H,18-31H2,1-13H3,(H,51,59)(H,52,58)/t34?,35-,36-,37-,38+,39+,41+,43-/m0/s1
InChIKeyCDXKXXORGCPJLZ-OUYIOVENSA-N
XLogP5.33
TPSA242.55 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.35
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate (CID 167172372) is tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate is CC(C)(C)OCCC(C)(C)SCC(CS(=O)(=O)C(C)(C)CCOC(C)(C)C)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NC[C@@H]2C[C@H](O)C[C@@H](O[C@H]3[C@H](O)CCO[C@@H]3CO)O2)cc1.
What is the InChIKey of tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The InChIKey is CDXKXXORGCPJLZ-OUYIOVENSA-N. The full InChI is InChI=1S/C50H84N2O15S2/c1-46(2,3)63-24-21-49(10,11)68-30-34(31-69(60,61)50(12,13)22-25-64-47(4,5)6)42(57)32-14-16-33(17-15-32)44(58)52-37(18-19-40(56)67-48(7,8)9)45(59)51-28-36-26-35(54)27-41(65-36)66-43-38(55)20-23-62-39(43)29-53/h14-17,34-39,41,43,53-55H,18-31H2,1-13H3,(H,51,59)(H,52,58)/t34?,35-,36-,37-,38+,39+,41+,43-/m0/s1.
What are the key properties of tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate has a molecular weight of 1017.35 g/mol, XLogP of 5.33, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 167172372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).