(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid

C40H44N4O7S — CID 91288346

IUPAC(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid
SMILESCC(C)C(N)C(=O)O[C@H](C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CO2)co1
InChIInChI=1S/C40H44N4O7S/c1-27(2)35(41)37(46)51-31(23-33(45)42-24-34-43-32(25-49-34)36-44-39(3,26-50-36)38(47)48)21-13-14-22-52-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-13,15-21,25,27,31,35H,14,22-24,26,41H2,1-3H3,(H,42,45)(H,47,48)/t31-,35?,39+/m1/s1
InChIKeyYBIPUFIYBQKLHI-SIQKPIHPSA-N
MW724.88 g/mol
LogP5.87
Rot. Bonds17

About (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid

(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 91288346) has the molecular formula C40H44N4O7S and a molecular weight of 724.88 g/mol. Its IUPAC name is (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid
PubChem CID91288346
Molecular FormulaC40H44N4O7S
Molecular Weight724.88 g/mol
Exact Mass724.29
IUPAC Name(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid
SMILESCC(C)C(N)C(=O)O[C@H](C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CO2)co1
InChIInChI=1S/C40H44N4O7S/c1-27(2)35(41)37(46)51-31(23-33(45)42-24-34-43-32(25-49-34)36-44-39(3,26-50-36)38(47)48)21-13-14-22-52-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-13,15-21,25,27,31,35H,14,22-24,26,41H2,1-3H3,(H,42,45)(H,47,48)/t31-,35?,39+/m1/s1
InChIKeyYBIPUFIYBQKLHI-SIQKPIHPSA-N
XLogP5.87
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid (CID 91288346) is (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid is CC(C)C(N)C(=O)O[C@H](C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CO2)co1.
What is the InChIKey of (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid?
The InChIKey is YBIPUFIYBQKLHI-SIQKPIHPSA-N. The full InChI is InChI=1S/C40H44N4O7S/c1-27(2)35(41)37(46)51-31(23-33(45)42-24-34-43-32(25-49-34)36-44-39(3,26-50-36)38(47)48)21-13-14-22-52-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-13,15-21,25,27,31,35H,14,22-24,26,41H2,1-3H3,(H,42,45)(H,47,48)/t31-,35?,39+/m1/s1.
What are the key properties of (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid?
(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 724.88 g/mol, XLogP of 5.87, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 91288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).