(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide

C42H54N4O6S — CID 58257058

IUPAC(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide
SMILESCCC/C=C/[C@H](O)CC(=O)NC(C)(C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C42H54N4O6S/c1-7-8-12-25-34(48)26-36(49)46-41(5,6)40(52)44-35(38(50)45-37(29(2)3)39(51)43-27-30(4)47)28-53-42(31-19-13-9-14-20-31,32-21-15-10-16-22-32)33-23-17-11-18-24-33/h9-25,29,34-35,37,48H,7-8,26-28H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)/b25-12+/t34-,35+,37+/m0/s1
InChIKeyOOKZWNNEKPUZMJ-DDAGQZQRSA-N
MW742.98 g/mol
LogP5.04
Rot. Bonds20

About (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide

(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide (PubChem CID 58257058) has the molecular formula C42H54N4O6S and a molecular weight of 742.98 g/mol. Its IUPAC name is (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide.

Molecular Properties

Compound Name(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide
PubChem CID58257058
Molecular FormulaC42H54N4O6S
Molecular Weight742.98 g/mol
Exact Mass742.38
IUPAC Name(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide
SMILESCCC/C=C/[C@H](O)CC(=O)NC(C)(C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C42H54N4O6S/c1-7-8-12-25-34(48)26-36(49)46-41(5,6)40(52)44-35(38(50)45-37(29(2)3)39(51)43-27-30(4)47)28-53-42(31-19-13-9-14-20-31,32-21-15-10-16-22-32)33-23-17-11-18-24-33/h9-25,29,34-35,37,48H,7-8,26-28H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)/b25-12+/t34-,35+,37+/m0/s1
InChIKeyOOKZWNNEKPUZMJ-DDAGQZQRSA-N
XLogP5.04
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.98
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide?
The IUPAC name of (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide (CID 58257058) is (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide.
What is the SMILES notation for (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide?
The canonical SMILES for (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide is CCC/C=C/[C@H](O)CC(=O)NC(C)(C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)NCC(C)=O)C(C)C.
What is the InChIKey of (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide?
The InChIKey is OOKZWNNEKPUZMJ-DDAGQZQRSA-N. The full InChI is InChI=1S/C42H54N4O6S/c1-7-8-12-25-34(48)26-36(49)46-41(5,6)40(52)44-35(38(50)45-37(29(2)3)39(51)43-27-30(4)47)28-53-42(31-19-13-9-14-20-31,32-21-15-10-16-22-32)33-23-17-11-18-24-33/h9-25,29,34-35,37,48H,7-8,26-28H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)/b25-12+/t34-,35+,37+/m0/s1.
What are the key properties of (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide?
(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide has a molecular weight of 742.98 g/mol, XLogP of 5.04, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide is sourced from PubChem (CID 58257058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).